Publications

Geoffroy Hautier’s google scholar page is here

2022

  • [PDF] [DOI] J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G. Rignanese, and G. Hautier, “Automated Bonding Analysis with Crystal Orbital Hamilton Populations,” ChemPlusChem, vol. -, iss. -, p. e202200123, 2022.
    [Bibtex]
    @article{george2022,
    title = {{Automated Bonding Analysis with Crystal Orbital Hamilton Populations}},
    author = {George, Janine and Petretto, Guido and Naik, Aakash and Esters, Marco and Jackson, Adam J. and Nelson, Ryky and Dronskowski, Richard and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {Understanding crystalline structures based on their chemical bonding is growing in importance. In this context, chemical bonding can be studied with the Crystal Orbital Hamilton Population (COHP), allowing for quantifying interatomic bond strength. Here we present a new set of tools to automate the calculation of COHP and analyze the results. We use the program packages VASP and LOBSTER, and the Python packages atomate and pymatgen. The analysis produced by our tools includes plots, a textual description, and key data in a machine-readable format. To illustrate those capabilities, we have selected simple test compounds (NaCl, GaN), the oxynitrides BaTaO2N, CaTaO2N, and SrTaO2N, and the thermoelectric material Yb14Mn1Sb11. We show correlations between bond strengths and stabilities in the oxynitrides and the influence of the Mn.},
    Keywords = {IMCN/MODL , CISM:CECI , General Chemistry},
    language = {Anglais},
    journal = {{ChemPlusChem}},
    volume = {-},
    number = {-},
    pages = {e202200123},
    issn = {2192-6506},
    doi = {10.1002/cplu.202200123},
    publisher = {Wiley},
    year = {2022},
    url = {http://hdl.handle.net/2078.1/263172}}
  • [PDF] [DOI] J. He, S. H. Lee, F. Naccarato, G. Brunin, R. Zu, Y. Wang, L. Miao, H. Wang, N. Alem, G. Hautier, G. Rignanese, Z. Mao, and V. Gopalan, “SnP2S6: A Promising Infrared Nonlinear Optical Crystal with Strong Nonresonant Second Harmonic Generation and Phase-Matchability,” ACS Photonics, vol. 9, iss. 5, pp. 1724-1732, 2022.
    [Bibtex]
    @article{he2022,
    title = {{SnP2S6: A Promising Infrared Nonlinear Optical Crystal with Strong Nonresonant Second Harmonic Generation and Phase-Matchability}},
    author = {He, Jingyang and Lee, Seng Huat and Naccarato, Francesco and Brunin, Guillaume and Zu, Rui and Wang, Yuanxi and Miao, Leixin and Wang, Huaiyu and Alem, Nasim and Hautier, Geoffroy and Rignanese, Gian-Marco and Mao, Zhiqiang and Gopalan, Venkatraman},
    abstract = {High-power infrared laser systems with broad-band tunability are of great importance due to their wide range of applications in spectroscopy and free-space communications. These systems require nonlinear optical (NLO) crystals for wavelength up/down conversion using sum/difference frequency generation, respectively. NLO crystals need to satisfy many competing criteria, including large nonlinear optical susceptibility, largelaser-induced damage threshold (LIDT), wide transparency range, and phase-matchability. Here, we report bulk single crystals of SnP2S6 with a large nonresonant SHG coefficient of d33= 53 pm V−1 at 1550 nm and a large LIDT of 350 GW cm−2 for femtosecond laser pulses. It also exhibits a broad transparency range from 0.54 to 8.5 μm (bandgap of ∼2.3 eV) and can be both Type I and Type II phase-matched. The complete linear and SHG tensors are measured as well as predicted by first-principles calculations, and they are in excellent agreement. Two relatively flat conduction bands in the electronic band structure are shown to enhance the nonresonant SHG response through a double resonance enhancement of the nonresonant optical response. Therefore, SnP2S6 is an outstanding candidate for infrared laser applications.},
    Keywords = {IMCN/MODL , CISM:CECI , Electrical and Electronic Engineering , Atomic and Molecular Physics , and Optics , Biotechnology , Electronic , Optical and Magnetic Materials},
    language = {Anglais},
    journal = {{ACS Photonics}},
    volume = {9},
    number = {5},
    pages = {1724-1732},
    issn = {2330-4022},
    doi = {10.1021/acsphotonics.2c00131},
    publisher = {American Chemical Society (ACS)},
    year = {2022},
    url = {http://hdl.handle.net/2078.1/263170}}

2021

  • [PDF] [DOI] S. Posada Pérez, G. Hautier, and G. Rignanese, “Effect of Aqueous Electrolytes on LiCoO2 Surfaces: Role of Proton Adsorption on Oxygen Vacancy Formation,” The Journal of Physical Chemistry C, vol. 126, iss. 1, pp. 110-119, 2021.
    [Bibtex]
    @article{posada2021a,
    title = {{Effect of Aqueous Electrolytes on LiCoO2 Surfaces: Role of Proton Adsorption on Oxygen Vacancy Formation}},
    author = {Posada Pérez, Sergio and Hautier, Geoffroy and Rignanese, Gian-Marco},
    abstract = {Aqueous electrolytes are a safer, greener, and cheaper solution for energy storage applications. However, aqueous Li-ion batteries (ALIBs) suffer from faster degradation and poorer cyclability. The presence of H+ and O loss have often been claimed to deteriorate electrode materials in aqueous electrolytes. Understanding the surface reactivity of the commercial LiCoO2 cathode with respect to aqueous electrolytes and O loss is essential for designing cathode materials in such aqueous electrochemical cells. In this work, we use density functional theory calculations to investigate the stability and structure of several low-index surfaces of layered Li1−xCoO2 (0 ≤ x ≤ 0.5) before and after H+ adsorption. We compute the binding energies of H+ from low to full coverage regimes. By employing ab initio atomistic thermodynamics, we determine the stability of O vacancies on protonated and nonprotonated layered LiCoO2 surfaces. Our computations demonstrate that O loss is energetically favorable on the lowest energy surfaces, i.e., on the most exposed surface terminations. We suggest that the O vacancy formation is directly related to the transition metal (Co) coordination. Finally, the role of H+ on O loss is investigated, showing that H+ can facilitate the generation of O vacancies in some surface terminations.},
    Keywords = {IMCN/MODL , CISM:CECI , Surfaces , Coatings and Films , Physical and Theoretical Chemistry , General Energy , Electronic , Optical and Magnetic Materials},
    language = {Anglais},
    journal = {{The Journal of Physical Chemistry C}},
    volume = {126},
    number = {1},
    pages = {110-119},
    issn = {1932-7455},
    doi = {10.1021/acs.jpcc.1c09348},
    publisher = {American Chemical Society (ACS)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/256926}}
  • [PDF] [DOI] C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. Evans, A. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang, “OPTIMADE, an API for exchanging materials data,” Scientific Data, vol. 8, iss. 1, p. -, 2021.
    [Bibtex]
    @article{andersen2021,
    title = {{OPTIMADE, an API for exchanging materials data}},
    author = {Andersen, Casper W. and Armiento, Rickard and Blokhin, Evgeny and Conduit, Gareth J. and Dwaraknath, Shyam and Evans, Matthew and Fekete, Adam and Gopakumar, Abhijith and Gražulis, Saulius and Merkys, Andrius and Mohamed, Fawzi and Oses, Corey and Pizzi, Giovanni and Rignanese, Gian-Marco and Scheidgen, Markus and Talirz, Leopold and Toher, Cormac and Winston, Donald and Aversa, Rossella and Choudhary, Kamal and Colinet, Pauline and Curtarolo, Stefano and Di Stefano, Davide and Draxl, Claudia and Er, Suleyman and Esters, Marco and Fornari, Marco and Giantomassi, Matteo and Govoni, Marco and Hautier, Geoffroy and Hegde, Vinay and Horton, Matthew K. and Huck, Patrick and Huhs, Georg and Hummelshøj, Jens and Kariryaa, Ankit and Kozinsky, Boris and Kumbhar, Snehal and Liu, Mohan and Marzari, Nicola and Morris, Andrew J. and Mostofi, Arash A. and Persson, Kristin A. and Petretto, Guido and Purcell, Thomas and Ricci, Francesco and Rose, Frisco and Scheffler, Matthias and Speckhard, Daniel and Uhrin, Martin and Vaitkus, Antanas and Villars, Pierre and Waroquiers, David and Wolverton, Chris and Wu, Michael and Yang, Xiaoyu},
    abstract = {The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.},
    Keywords = {IMCN/MODL , CISM:CECI , Library and Information Sciences , Statistics , Probability and Uncertainty , Computer Science Applications , Education , Information Systems , Statistics and Probability},
    language = {Anglais},
    journal = {{Scientific Data}},
    volume = {8},
    number = {1},
    pages = {-},
    issn = {2052-4463},
    doi = {10.1038/s41597-021-00974-z},
    publisher = {Springer Science and Business Media LLC},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/249965}}
  • [PDF] [DOI] S. Posada Pérez, G. Rignanese, and G. Hautier, “Influence of Stacking on H+ Intercalation in Layered ACoO2 (A = Li, Na) Cathode Materials and Implications for Aqueous Li-Ion Batteries: A First-Principles Investigation,” Chemistry of Materials, vol. 33, iss. 17, pp. 6942-6954, 2021.
    [Bibtex]
    @article{posada2021,
    title = {{Influence of Stacking on H+ Intercalation in Layered ACoO2 (A = Li, Na) Cathode Materials and Implications for Aqueous Li-Ion Batteries: A First-Principles Investigation}},
    author = {Posada Pérez, Sergio and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {Li- and Na-ion batteries are effective energy storage technologies. Nonetheless, currently used organic-electrolyte batteries present well-known safety problems. Therefore, the research community is intensively looking for potential alternatives. Aqueous batteries based on low-cost salts in water could be an interesting choice since they are safe and environmentally benign. However, working with aqueous electrolytes brings new detrimental mechanisms such as proton intercalation. Understanding the (de)intercalation chemistry of protons and alkali is one of the keys for designing cathode materials in such aqueous electrochemical cells. In this work, we carry out density functional theory calculations to investigate the H+/alkali exchange in layered LiCoO2 and NaCoO2 materials. By computing the grand potential phase diagram and voltage−composition plots, we determine the relative stability of several orderings of protons, alkali, and vacancies. The fully protonated CoO2 lattice (CoO(OH)) is revealed to be the most stable insertion product due to the formation of interlayer hydrogen bonds. Our computations demonstrate the key role of layer stacking: H+ insertion is favored in prismatic (P) stacking, while Li favors octahedral (O) stacking. While the fully protonated layered cobalt oxide is the thermodynamically favored product when protons and alkali compete, we show that mixing protons and lithium is energetically disfavored because of the different stacking preferences. We suggest that the kinetic difficulty in nucleating fully protonated phases in the layered oxide prevents proton insertion when cycling LiCoO2 in an aqueous electrolyte. The good cyclability and lack of proton insertion in LiCoO2 are, therefore, a result of the slow kinetics of protonation in partially lithiated cobalt oxide. On the other hand, we demonstrate that NaCoO2 is prone to proton and alkali mixing due to the different stacking preferences for sodium. We hypothesize that this could lead to proton intercalation and poor performances in aqueous batteries for NaCoO2 cathodes.},
    Keywords = {CISM:CECI , IMCN/MODL , Materials Chemistry , General Chemical Engineering , General Chemistry},
    language = {Anglais},
    journal = {{Chemistry of Materials}},
    volume = {33},
    number = {17},
    pages = {6942-6954},
    issn = {1520-5002},
    doi = {10.1021/acs.chemmater.1c01887},
    publisher = {American Chemical Society (ACS)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/251958}}
  • [PDF] [DOI] D. Dahliah, G. Brunin, J. George, V. Ha, G. Rignanese, and G. Hautier, “High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers,” Energy & Environmental Science, vol. 14, iss. 9, pp. 5057-5073, 2021.
    [Bibtex]
    @article{dahliah2021,
    title = {{High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers}},
    author = {Dahliah, Diana and Brunin, Guillaume and George, Janine and Ha, Viet-Anh and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {The solar absorber is a key component in a solar cell as it captures photons and converts them into electron–hole pairs. Its efficiency is driven by the carrier lifetime and the latter is controlled by Shockley–Read–Hall non-radiative processes, which involve defects. Here, we present an ab initio high-throughput screening approach to search for new high-efficiency photovoltaic absorbers taking into account carrier lifetime and recombination through defects. We first show that our methodology can distinguish poor and highly efficient solar absorbers. We then use our approach to identify a handful of defect-tolerant, high carrier lifetime, absorbers among more than 7000 Cu-based known materials. We highlight K3Cu3P2 and Na2CuP as they combine earth-abundance and the potential for high efficiency. Further analysis of our data articulates two challenges in discovering Cu-based solar absorbers: deep anti-site defects lowering the carrier lifetime and low formation-energy copper vacancies leading to metallic behavior. The alkali copper phosphides and pnictides offer unique chemistries that tackle these two issues.},
    Keywords = {CISM:CECI , IMCN/MODL , Pollution , Nuclear Energy and Engineering , Renewable Energy , Sustainability and the Environment , Environmental Chemistry},
    language = {Anglais},
    journal = {{Energy & Environmental Science}},
    volume = {14},
    number = {9},
    pages = {5057-5073},
    issn = {1754-5706},
    doi = {10.1039/d1ee00801c},
    publisher = {Royal Society of Chemistry (RSC)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/251859}}
  • [PDF] [DOI] R. Farris, F. Ricci, G. Casu, D. Dahliah, G. Hautier, G. Rignanese, and V. Fiorentini, “Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO,” Physical Review Materials, vol. 5, iss. 12, p. 125406, 2021.
    [Bibtex]
    @article{farris2021,
    title = {{Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO}},
    author = {Farris, Roberta and Ricci, Francesco and Casu, Giulio and Dahliah, Diana and Hautier, Geoffroy and Rignanese, Gian-Marco and Fiorentini, Vincenzo},
    abstract = {We report a giant thermoelectric figure of merit ZT (up to six at 1100 K) in n-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical potential-, and temperature-dependent relaxation time approximation. The lattice thermal conductivity is estimated from a model employing the ab initio phonon and Grüneisen-parameter spectrum. The main source of the large ZT is the significant power factor which correlates with a large band complexity factor. We also suggest a possible n-type dopant for the material based on ab initio calculations.},
    Keywords = {IMCN/MODL , CISM:CECI , Physics and Astronomy (miscellaneous) , General Materials Science},
    language = {Anglais},
    journal = {{Physical Review Materials}},
    volume = {5},
    number = {12},
    pages = {125406},
    issn = {2475-9953},
    doi = {10.1103/physrevmaterials.5.125406},
    publisher = {American Physical Society (APS)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/255117}}
  • [PDF] [DOI] Y. Benabed, M. Rioux, S. Rousselot, G. Hautier, and M. Dollé, “Assessing the Electrochemical Stability Window of NASICON-Type Solid Electrolytes,” Frontiers in Energy Research, 2021.
    [Bibtex]
    @article{benabed2021,
    title = {{Assessing the Electrochemical Stability Window of NASICON-Type Solid Electrolytes}},
    author = {Benabed, Yasmine and Rioux, Maxime and Rousselot, Steeve and Hautier, Geoffroy and Doll\'e, Mickaël},
    abstract = {All-Solid-State Lithium Batteries (ASSLBs) are promising since they may enable the use of high potential materials as positive electrode and lithium metal as negative electrode. This is only possible through solid electrolytes (SEs) stated large electrochemical stability window (ESW). Nevertheless, reported values for these ESWs are very divergent in the literature. Establishing a robust procedure to accurately determine SEs’ ESWs has therefore become crucial. Our work focuses on bringing together theoretical results and an original experimental set up to assess the electrochemical stability window of the two NASICON-type SEs Li1.3Al0.3Ti1.7(PO4)3 (LATP) and Li1.5Al0.5Ge1.5(PO4)3 (LAGP). Using first principles, we computed thermodynamic ESWs for LATP and LAGP and their decomposition products upon redox potentials. The experimental set-up consists of a sintered stack of a thin SE layer and a SE-Au composite electrode to allow a large contact surface between SE and conductive gold particles, which maximizes the redox currents. Using Potentiostatic Intermittent Titration Technique (PITT) measurements, we were able to accurately determine the ESW of LATP and LAGP solid electrolytes. They are found to be [2.65–4.6 V] and [1.85–4.9 V] for LATP and LAGP respectively. Finally, we attempted to characterize the decomposition products of both materials upon oxidation. The use of an O2 sensor coupled to the electrochemical setup enabled us to observe operando the production of O2 upon LAGP and LATP oxidations, in agreement with first-principles calculations. Transmission Electron Microscopy (TEM) allowed to observe the presence of an amorphous phase at the interface between the gold particles and LAGP after oxidation. Electrochemical Impedance Spectroscopy (EIS) measurements confirmed that the resulting phase increased the total resistance of LAGP. This work aims at providing a method for an accurate determination of ESWs, considered a key parameter to a successful material selection for ASSLBs. © Copyright},
    Keywords = {Economics and Econometrics , Energy Engineering and Power Technology , Fuel Technology , Renewable Energy , Sustainability and the Environment},
    language = {Anglais},
    journal = {{Frontiers in Energy Research}},
    issn = {2296-598X},
    doi = {10.3389/fenrg.2021.682008},
    publisher = {Frontiers Research Foundation},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/254103}}
  • [PDF] [DOI] S. Shukla, M. Sood, D. Adeleye, S. Peedle, G. Kusch, D. Dahliah, M. Melchiorre, G. Rignanese, G. Hautier, R. Oliver, and S. Siebentritt, “Over 15% efficient wide-band-gap cu(in,ga)s2 solar cell: suppressing bulk and interface recombination through composition engineering,” Joule, 2021.
    [Bibtex]
    @article{shukla2021,
    title = {Over 15% efficient wide-band-gap Cu(In,Ga)S2 solar cell: Suppressing bulk and interface recombination through composition engineering},
    author = {Shukla, Sudhanshu and Sood, Mohit and Adeleye, Damilola and Peedle, Sean and Kusch, Gunnar and Dahliah, Diana and Melchiorre, Michele and Rignanese, Gian-Marco and Hautier, Geoffroy and Oliver, Rachel and Siebentritt, Susanne},
    abstract = {The progress of Cu(In,Ga)S2 remains significantly limited mainly due to photovoltage (Voc) losses in the bulk and at the interfaces. Here, via a combination of photoluminescence, cathodoluminescence, electrical measurements, and ab initio modeling, we address the bulk and interface losses to improve ∼1.6-eV-band-gap (Eg) Cu(In,Ga)S2. The optoelectronic quality of the absorber improves upon reducing the [Cu]/[Ga+In] (CGI) ratio, as manifested by the suppression of deep defects, higher quasi-Fermi level splitting (QFLS), improved charge-carrier lifetime, and higher Voc. We identify antisite CuIn/CuGa as a major performance-limiting deep defect by comparing the formation energies of various intrinsic defects. Interface recombination is suppressed using a Zn(O,S) buffer layer in Cu-poor devices, which leads to the activation energy of recombination equal to the Eg. We demonstrate an efficiency of 15.2% with Voc of 902 mV from a H2S-free, Cd-free, and KCN-free process.},
    Keywords = {CISM:CECI , IMCN/MODL},
    language = {Anglais},
    journal = {Joule},
    issn = {2542-4351},
    doi = {10.1016/j.joule.2021.05.004},
    publisher = {Elsevier BV},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/248066}}
  • [PDF] [DOI] G. Bokas, W. Chen, A. Hilhorst, P. Jacques, S. Gorsse, and G. Hautier, “Unveiling the thermodynamic driving forces for high entropy alloys formation through big data ab initio analysis,” Scripta materialia, vol. 202, p. 114000, 2021.
    [Bibtex]
    @article{bokas2021,
    title = {Unveiling the thermodynamic driving forces for high entropy alloys formation through big data ab initio analysis},
    author = {Bokas, Georgios and Chen, Wei and Hilhorst, Antoine and Jacques, Pascal and Gorsse, S. and Hautier, Geoffroy},
    abstract = {The fundamental thermodynamic driving forces beyond the existence of high entropy alloys (HEAs) are still not firmly understood. Here, using thermodynamic modeling combining ab initio computations with a regular solution model, we build a database of more than 10 0,0 0 0 BCC and FCC equimolar alloys formed using 27 common elements. We statistically study how enthalpic and entropic contributions evolve with the number of elements in a random solid solution. The commonly admitted rationalization of a sta- bilization of HEAs due to a growing importance of the entropy with the number of elements is some- what contradicted. Entropic and enthalpic contributions favor mixing in average, but both driving forces weaken as the number of elements in the alloy increases. By adding binary intermetallics to our analysis, we conclude that the specific chemical compositions prone to form single phase HEAs need to combine an enthalpically favorable mixing of their elements on a given lattice with the absence of strongly com- peting intermetallics.},
    language = {Anglais},
    journal = {Scripta Materialia},
    volume = {202},
    pages = {114000},
    issn = {1359-6462},
    doi = {10.1016/j.scriptamat.2021.114000},
    publisher = {Elsevier BV},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/246724}}
  • [PDF] [DOI] P. De Breuck, G. Hautier, and G. Rignanese, “Materials property prediction for limited datasets enabled by feature selection and joint learning with modnet,” Npj computational materials, vol. 7, iss. 1, p. 83-, 2021.
    [Bibtex]
    @article{debreuck2021,
    title = {Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet},
    author = {De Breuck, Pierre-Paul and Hautier, Geoffroy and Rignanese, Gian-Marco},
    abstract = {In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, MODNet, an all-round framework, is presented which relies on a feedforward neural network, the selection of physically meaningful features, and when applicable, joint-learning. Next to being faster in terms of training time, this approach is shown to outperform current graph-network models on small datasets. In particular, the vibrational entropy at 305 K of crystals is predicted with a mean absolute test error of 0.009 meV/K/atom (four times lower than previous studies). Furthermore, joint learning reduces the test error compared to single-target learning and enables the prediction of multiple properties at once, such as temperature functions. Finally, the selection algorithm highlights the most important features and thus helps to understand the underlying physics.},
    Keywords = {CISM:CECI , IMCN/MODL},
    language = {Anglais},
    journal = {npj Computational Materials},
    volume = {7},
    number = {1},
    pages = {83-},
    issn = {2057-3960},
    doi = {10.1038/s41524-021-00552-2},
    publisher = {Springer Science and Business Media LLC},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/247988}}
  • [PDF] [DOI] F. V. E. Hensling, D. Dahliah, P. Dulal, P. Singleton, J. Sun, J. Schubert, H. Paik, I. Subedi, B. Subedi, G. Rignanese, N. J. Podraza, G. Hautier, and D. G. Schlom, “Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping,” APL Materials, vol. 9, iss. 5, p. 51113, 2021.
    [Bibtex]
    @article{hensling2021,
    title = {{Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping}},
    author = {Hensling, Felix V. E. and Dahliah, Diana and Dulal, Prabin and Singleton, Patrick and Sun, Jiaxin and Schubert, Jürgen and Paik, Hanjong and Subedi, Indra and Subedi, Biwas and Rignanese, Gian-Marco and Podraza, Nikolas J. and Hautier, Geoffroy and Schlom, Darrell G.},
    abstract = {We have studied the growth of epitaxial films of stannate pyrochlores with a general formula A2Sn2O7 (A = La and Y) and find that it is possible to incorporate ∼ 25% excess of the A-site constituent; in contrast, any tin excess is expelled. We unravel the defect chemistry, allowing for the incorporation of excess A-site species and the mechanism behind the tin expulsion. An A-site surplus is manifested by a shift in the film diffraction peaks, and the expulsion of tin is apparent from the surface morphology of the film. In an attempt to increase La2Sn2O7 conductivity through n-type doping, substantial quantities of tin have been substituted by antimony while maintaining good film quality. The sample remained insulating as explained by first-principles computations, showing that both the oxygen vacancy and antimonyon-tin substitutional defects are deep. Similar conclusions are drawn on Y2Sn2O7. An alternative n-type dopant, fluorine on oxygen, is shallow according to computations and more likely to lead to electrical conductivity. The bandgaps of stoichiometric La2Sn2O7 and Y2Sn2O7 films were determined by spectroscopic ellipsometry to be 4.2 eV and 4.48 eV, respectively.},
    Keywords = {CISM:CECI , IMCN/MODL},
    language = {Anglais},
    journal = {{APL Materials}},
    volume = {9},
    number = {5},
    pages = {051113},
    issn = {2166-532X},
    doi = {10.1063/5.0049334},
    publisher = {AIP Publishing},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/246383}}
  • [PDF] [DOI] W. Chen, D. Dahliah, G. Rignanese, and G. Hautier, “Origin of the low conversion efficiency in Cu2ZnSnS4 kesterite solar cells: the actual role of cation disorder,” Energy & Environmental Science, vol. -, iss. -, p. -, 2021.
    [Bibtex]
    @article{chen2021,
    title = {{Origin of the low conversion efficiency in Cu2ZnSnS4 kesterite solar cells: the actual role of cation disorder}},
    author = {Chen, Wei and Dahliah, Diana and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {The controversial role of cation disorder in the extraordinarily low open-circuit voltage (VOC) of the Cu2ZnSnS4 (CZTS) kesterite absorber is examined through a statistical treatment of disorder within the cluster-expansion method. It is demonstrated that the extensive Cu–Zn disorder alone cannot be responsible for the large Urbach tails observed in many CZTS solar cells. While the band gap is reduced as a result of the Gaussian tails formed near the valence-band edge due to Cu clustering, band-gap fluctuations contribute only marginally to the VOC deficit, thereby excluding Cu–Zn disorder as the primary source of the low efficiency of CZTS devices. On the other hand, the extensive disorder stabilizes the formation of SnZn antisite and its defect complexes, which as nonradiative recombination and minority carrier trapping centers dominate the VOC loss in CZTS. Our analysis indicates that current CZTS devices might have already approached the maximum conversion efficiency (14%) given the limited growth conditions and the remnant cation disorder even after postannealing. In view of the improved efficiency achieved with CZTS-derived kesterite absorbers, the methodology presented in this work offers an avenue to understanding and optimizing these emerging kesterite solar devices towards higher efficiency.},
    Keywords = {CISM:CECI , IMCN/MODL , Renewable Energy , Sustainability and the Environment , Nuclear Energy and Engineering , Pollution , Environmental Chemistry},
    language = {Anglais},
    journal = {{Energy & Environmental Science}},
    volume = {-},
    number = {-},
    pages = {-},
    issn = {1754-5706},
    doi = {10.1039/d1ee00260k},
    publisher = {Royal Society of Chemistry (RSC)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/246462}}
  • [PDF] [DOI] H. R. Banjade, S. Hauri, S. Zhang, F. Ricci, W. Gong, G. Hautier, S. Vucetic, and Q. Yan, “Structure motif–centric learning framework for inorganic crystalline systems,” Science Advances, vol. 7, iss. 17, p. eabf1754, 2021.
    [Bibtex]
    @article{banjade2021,
    title = {{Structure motif–centric learning framework for inorganic crystalline systems}},
    author = {Banjade, Huta R. and Hauri, Sandro and Zhang, Shanshan and Ricci, Francesco and Gong, Weiyi and Hautier, Geoffroy and Vucetic, Slobodan and Yan, Qimin},
    abstract = {Incorporation of physical principles in a machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for inorganic materials. As inspired by the Pauling’s rule, we propose that structure motifs in inorganic crystals can serve as a central input to a machine learning framework. We demonstrated that the presence of structure motifs and their connections in a large set of crystalline compounds can be converted into unique vector representations using an unsupervised learning algorithm. To demonstrate the use of structure motif information, a motif-centric learning framework is created by combining motif information with the atom-based graph neural networks to form an atom-motif dual graph network (AMDNet), which is more accurate in predicting the electronic structures of metal oxides such as bandgaps. The work illustrates the route toward fundamental design of graph neural network learning architecture for complex materials by incorporating beyond-atom physical principles.},
    Keywords = {IMCN/MODL},
    language = {Anglais},
    journal = {{Science Advances}},
    volume = {7},
    number = {17},
    pages = {eabf1754},
    issn = {2375-2548},
    doi = {10.1126/sciadv.abf1754},
    publisher = {American Association for the Advancement of Science (AAAS)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/246463}}
  • [PDF] [DOI] M. Markov, L. Alaerts, H. Pereira Coutada Miranda, G. Petretto, W. Chen, J. George, E. Bousquet, P. Ghosez, G. Rignanese, and G. Hautier, “Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures,” Proceedings of the National Academy of Sciences, vol. 118, iss. 17, p. e2026020118, 2021.
    [Bibtex]
    @article{markov2021,
    title = {{Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures}},
    author = {Markov, Maxim and Alaerts, Louis and Pereira Coutada Miranda, Henrique and Petretto, Guido and Chen, Wei and George, Janine and Bousquet, Eric and Ghosez, Philippe and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of phonon band structures, we identify a structural family of anti–Ruddlesden–Popper phases A4X2O (A=Ca, Sr, Ba, Eu, X=Sb, P, As, Bi) showing ferroelectric and antiferroelectric behaviors. The discovered ferroelectrics belong to the new class of hyperferroelectrics that polarize even under open-circuit boundary conditions. The polar distortion involves the movement of O anions against apical A cations and is driven by geometric effects resulting from internal chemical strains. Within this structural family, we show that Eu4Sb2O combines coupled ferromagnetic and ferroelectric order at the same atomic site, a very rare occurrence in materials physics.},
    Keywords = {CISM:CECI , IMCN/MODL , Multidisciplinary},
    language = {Anglais},
    journal = {{Proceedings of the National Academy of Sciences}},
    volume = {118},
    number = {17},
    pages = {e2026020118},
    issn = {1091-6490},
    doi = {10.1073/pnas.2026020118},
    publisher = {Proceedings of the National Academy of Sciences},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/245600}}
  • [PDF] [DOI] R. Hanus, J. George, M. Wood, A. Bonkowski, Y. Cheng, D. L. Abernathy, M. E. Manley, G. Hautier, J. G. Snyder, and R. P. Hermann, “Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics,” Materials Today Physics, vol. 18, p. 100344, 2021.
    [Bibtex]
    @article{hanus2021,
    title = {Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics},
    journal = {{Materials Today Physics}},
    volume = {18},
    pages = {100344},
    year = {2021},
    issn = {2542-5293},
    doi = {https://doi.org/10.1016/j.mtphys.2021.100344},
    url = {https://www.sciencedirect.com/science/article/pii/S2542529321000055},
    author = {Riley Hanus and Janine George and Max Wood and Alexander Bonkowski and Yongqiang Cheng and Douglas L. Abernathy and Michael E. Manley and Geoffroy Hautier and G. Jeffrey Snyder and Raphaël P. Hermann},
    abstract = {The physics of heat conduction puts practical limits on many technological fields such as energy production, storage, and conversion. It is now widely appreciated that the phonon-gas model does not describe the full vibrational spectrum in amorphous materials, since this picture likely breaks down at higher frequencies. A two-channel heat conduction model, which uses harmonic vibrational states and lattice dynamics as a basis, has recently been shown to capture both crystal-like (phonon-gas channel) and amorphous-like (diffuson channel) heat conduction. While materials design principles for the phonon-gas channel are well established, similar understanding and control of the diffuson channel is lacking. In this work, in order to uncover design principles for the diffuson channel, we study structurally-complex crystalline Yb14 (Mn,Mg)Sb11, a champion thermoelectric material above 800 K, experimentally using inelastic neutron scattering and computationally using the two-channel lattice dynamical approach. Our results show that the diffuson channel indeed dominates in Yb14MnSb11 above 300 K. More importantly, we demonstrate a method for the rational design of amorphous-like heat conduction by considering the energetic proximity phonon modes and modifying them through chemical means. We show that increasing (decreasing) the mass on the Sb-site decreases (increases) the energy of these modes such that there is greater (smaller) overlap with Yb-dominated modes resulting in a higher (lower) thermal conductivity. This design strategy is exactly opposite of what is expected when the phonon-gas channel and/or common analytical models for the diffuson channel are considered, since in both cases an increase in atomic mass commonly leads to a decrease in thermal conductivity. This work demonstrates how two-channel lattice dynamics can not only quantitatively predict the relative importance of the phonon-gas and diffuson channels, but also lead to rational design strategies in materials where the diffuson channel is important.}
    }
  • [PDF] [DOI] C. J. Perez, M. Wood, F. Ricci, G. Yu, T. Vo, S. K. Bux, G. Hautier, G. Rignanese, J. G. Snyder, and S. M. Kauzlarich, “Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11,” Science Advances, vol. 7, iss. 4, p. eabe9439, 2021.
    [Bibtex]
    @article{perez2021,
    title = {{Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11}},
    author = {Perez, Christopher J. and Wood, Maxwell and Ricci, Francesco and Yu, Guodong and Vo, Trinh and Bux, Sabah K. and Hautier, Geoffroy and Rignanese, Gian-Marco and Snyder, G. Jeffrey and Kauzlarich, Susan M.},
    abstract = {The Zintl phases, Yb14MSb11 (M = Mn, Mg, Al, Zn), are now some of the highest thermoelectric efficiency p-type materials with stability above 873 K. Yb14MnSb11 gained prominence as the first p-type thermoelectric material to double the efficiency of SiGe alloy, the heritage material in radioisotope thermoelectric generators used to power NASA’s deep space exploration. This study investigates the solid solution of Yb14Mg1−xAlxSb11 (0 ≤ x ≤ 1), which enables a full mapping of the metal-to-semiconductor transition. Using a combined theoretical and experimental approach, we show that a second, high valley degeneracy (Nv = 8) band is responsible for the groundbreaking performance of Yb14MSb11. This multiband understanding of the properties provides insight into other thermoelectric systems (La3−xTe4, SnTe, Ag9AlSe6, and Eu9CdSb9), and the model predicts that an increase in carrier concentration can lead to zT > 1.5 in Yb14MSb11 systems.},
    Keywords = {IMCN/MODL , CISM:CECI},
    language = {Anglais},
    journal = {{Science Advances}},
    volume = {7},
    number = {4},
    pages = {eabe9439},
    issn = {2375-2548},
    doi = {10.1126/sciadv.abe9439},
    publisher = {American Association for the Advancement of Science (AAAS)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/242225}}
  • [PDF] [DOI] G. Wan, J. W. Freeland, J. Kloppenburg, G. Petretto, J. N. Nelson, D. Kuo, C. Sun, J. Wen, T. J. Diulus, G. S. Herman, Y. Dong, R. Kou, J. Sun, S. Chen, K. M. Shen, D. G. Schlom, G. Rignanese, G. Hautier, D. D. Fong, Z. Feng, H. Zhou, and J. Suntivich, “Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization,” Science Advances, vol. 7, iss. 2, p. eabc7323, 2021.
    [Bibtex]
    @article{wan2021,
    title = {{Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization}},
    author = {Wan, Gang and Freeland, John W. and Kloppenburg, Jan and Petretto, Guido and Nelson, Jocienne N. and Kuo, Ding-Yuan and Sun, Cheng-Jun and Wen, Jianguo and Diulus, J. Trey and Herman, Gregory S. and Dong, Yongqi and Kou, Ronghui and Sun, Jingying and Chen, Shuo and Shen, Kyle M. and Schlom, Darrell G. and Rignanese, Gian-Marco and Hautier, Geoffroy and Fong, Dillon D. and Feng, Zhenxing and Zhou, Hua and Suntivich, Jin},
    abstract = {The use of renewable electricity to prepare materials and fuels from abundant molecules offers a tantalizing opportunity to address concerns over energy and materials sustainability. The oxygen evolution reaction (OER) is integral to nearly all material and fuel electrosyntheses. However, very little is known about the structural evolution of the OER electrocatalyst, especially the amorphous layer that forms from the crystalline structure. Here, we investigate the interfacial transformation of the SrIrO3 OER electrocatalyst. The SrIrO3 amorphization is initiated by the lattice oxygen redox, a step that allows Sr2+ to diffuse and O2− to reorganize the SrIrO3 structure. This activation turns SrIrO3 into a highly disordered Ir octahedral network with Ir square-planar motif. The final SryIrOx exhibits a greater degree of disorder than IrOx made from other processing methods. Our results demonstrate that the structural reorganization facilitated by coupled ionic diffusions is essential to the disordered structure of the SrIrO3 electrocatalyst.},
    Keywords = {CISM:CECI , ICMN/MODL},
    language = {Anglais},
    journal = {{Science Advances}},
    volume = {7},
    number = {2},
    pages = {eabc7323},
    issn = {2375-2548},
    doi = {10.1126/sciadv.abc7323},
    publisher = {American Association for the Advancement of Science (AAAS)},
    year = {2021},
    url = {http://hdl.handle.net/2078.1/240832}}

2020

  • [PDF] [DOI] J. George and G. Hautier, “Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques,” Trends in Chemistry, vol. -, iss. -, p. -, 2020.
    [Bibtex]
    @article{george2020b,
    title = {{Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques}},
    author = {George, Janine and Hautier, Geoffroy},
    abstract = {Chemical heuristics have been fundamental to the advancement of chemistry and materials science. These heuristics are typically established by scientists using knowledge and creativity to extract patterns from limited datasets. Machine learning offers opportunities to perfect this approach using computers and larger datasets. Here, we discuss the relationships between traditional heuristics and machine learning approaches. We show how traditional rules can be challenged by large-scale statistical assessment and how traditional concepts commonly used as features are feeding the machine learning techniques. We stress the waste involved in relearning chemical rules and the challenges in terms of data size requirements for purely data-driven approaches. Our view is that heuristic and machine learning approaches are at their best when they work together.},
    Keywords = {IMCN/MODL},
    language = {Anglais},
    journal = {{Trends in Chemistry}},
    volume = {-},
    number = {-},
    pages = {-},
    issn = {2589-5974},
    doi = {10.1016/j.trechm.2020.10.007},
    publisher = {Elsevier BV},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/238084}}
  • [PDF] [DOI] R. Le Ruyet, B. Fleutot, R. Berthelot, Y. Benabed, G. Hautier, Y. Filinchuk, and R. Janot, “Mg3(BH4)4(NH2)2 as Inorganic Solid Electrolyte with High Mg2+ Ionic Conductivity,” ACS Applied Energy Materials, vol. 3, iss. 7, pp. 6093-6097, 2020.
    [Bibtex]
    @article{leruyet2020,
    title = {{Mg3(BH4)4(NH2)2 as Inorganic Solid Electrolyte with High Mg2+ Ionic Conductivity}},
    author = {Le Ruyet, Ronan and Fleutot, Benoît and Berthelot, Romain and Benabed, Yasmine and Hautier, Geoffroy and Filinchuk, Yaroslav and Janot, Raphaël},
    abstract = {Mg3(BH4)4(NH2)2 compound was synthesized through the investigation of the Mg(BH4)2-Mg(NH2)2 phase diagram; its crystal structure was solved in a tetragonal unit cell with the space group I4̅. Interestingly, Mg3(BH4)4(NH2)2 has a high thermal stability with a decomposition temperature above 190 °C and exhibits a high Mg2+ ionic conductivity of 4.1 × 10−5 S·cm−1 at 100 °C with a low activation energy (0.84 eV). The reversible Mg deposition/stripping was demonstrated at 100 °C when using Mg3(BH4)4(NH2)2 as solid electrolyte. Thus, Mg3(BH4)4(NH2)2 is a compound that could help to develop rechargeable Mg-ion solid-state batteries.},
    Keywords = {IMCN/MODL , IMCN/MOST , ionic conductor , Mg-ion battery , borohydride , crystal structure , impedance spectroscopy},
    language = {Anglais},
    journal = {{ACS Applied Energy Materials}},
    volume = {3},
    number = {7},
    pages = {6093-6097},
    issn = {2574-0962},
    doi = {10.1021/acsaem.0c00980},
    publisher = {{American Chemical Society (ACS)}},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/236409}}
  • [PDF] [DOI] F. Ricci, A. Dunn, A. Jain, G. Rignanese, and G. Hautier, “Gapped metals as thermoelectric materials revealed by high-throughput screening,” Journal of materials chemistry a, vol. 8, iss. 34, pp. 17579-17594, 2020.
    [Bibtex]
    @article{ricci2020,
    title = {Gapped metals as thermoelectric materials revealed by high-throughput screening},
    author = {Ricci, Francesco and Dunn, Alexander and Jain, Anubhav and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {The typical strategy to design high performance thermoelectric materials is to dope a semiconducting material until optimal properties are obtained. However, some known thermoelectric materials such as La3Te4, Mo3Sb7, Yb14MnSb11, and NbCoSb are actually gapped metals, i.e., their band structure displays a gap slightly above or below the band crossed by the Fermi level. This key feature makes these metals comparable to degenerate semiconductors and thus suitable for thermoelectric applications. In this work, we perform a computational high-throughput search for such gapped metals exhibiting attractive thermoelectric properties. Several thousands of metals are found to present this key feature, and about one thousand of them show decent thermoelectric properties as evaluated by a computed zT. We present the different chemistry of gapped metals we discovered such as clathrates, Chevrel phases, or transition metal dichalcogenides and discuss their previous studies as thermoelectric and their potential as new thermoelectric materials.},
    Keywords = {CISM:CECI , IMCN/MODL , Renewable Energy , Sustainability and the Environment , General Materials Science , General Chemistry},
    language = {Anglais},
    journal = {Journal of Materials Chemistry A},
    volume = {8},
    number = {34},
    pages = {17579-17594},
    issn = {2050-7496},
    doi = {10.1039/d0ta05197g},
    publisher = {Royal Society of Chemistry (RSC)},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/235499}}
  • [PDF] [DOI] G. Brunin, H. Pereira Coutada Miranda, M. Giantomassi, M. Royo, M. Stengel, M. J. Verstraete, X. Gonze, G. Rignanese, and G. Hautier, “Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids,” Physical Review Letters, vol. 125, iss. 13, p. 136601, 2020.
    [Bibtex]
    @article{brunin2020,
    title = {{Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids}},
    author = {Brunin, Guillaume and Pereira Coutada Miranda, Henrique and Giantomassi, Matteo and Royo, Miquel and Stengel, Massimiliano and Verstraete, Matthieu J. and Gonze, Xavier and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {We include the treatment of quadrupolar fields beyond the Fröhlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long-range interactions that have to be taken into account for accurate physical results.We apply our formalism to Si (nonpolar), GaAs, and GaP (polar) and demonstrate that electron mobilities show large errors if dynamical quadrupoles are not properly treated.},
    Keywords = {IMCN/MODL , CISM:CECI , General Physics and Astronomy},
    language = {Anglais},
    journal = {{Physical Review Letters}},
    volume = {125},
    number = {13},
    pages = {136601},
    issn = {1079-7114},
    doi = {10.1103/physrevlett.125.136601},
    publisher = {{American Physical Society (APS)}},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/235872}}
  • [PDF] [DOI] G. Brunin, H. Pereira Coutada Miranda, M. Giantomassi, M. Royo, M. Stengel, M. J. Verstraete, X. Gonze, G. Rignanese, and G. Hautier, “Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles,” Physical Review B, vol. 102, iss. 9, p. 94308, 2020.
    [Bibtex]
    @article{brunin2020a,
    title = {{Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles}},
    author = {Brunin, Guillaume and Pereira Coutada Miranda, Henrique and Giantomassi, Matteo and Royo, Miquel and Stengel, Massimiliano and Verstraete, Matthieu J. and Gonze, Xavier and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage that computations can be easily automated. Scattering potentials are interpolated on dense q meshes using Fourier transforms and ab initio models to describe the long-range potentials generated by dipoles and quadrupoles. To reduce significantly the computational cost, we take advantage of crystal symmetries and employ the linear tetrahedron method and double-grid integration schemes,in conjunction with filtering techniques in the Brillouin zone. We report results for the electron mobility in Si,GaAs, and GaP obtained with this new methodology.},
    Keywords = {IMNC/MODL , CISM:CECI},
    language = {Anglais},
    journal = {{Physical Review B}},
    volume = {102},
    number = {9},
    pages = {094308},
    issn = {2469-9969},
    doi = {10.1103/physrevb.102.094308},
    publisher = {{American Physical Society (APS)}},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/235874}}
  • [PDF] [DOI] D. Waroquiers, J. George, M. Horton, S. Schenk, K. A. Persson, G. Rignanese, X. Gonze, and G. Hautier, “ChemEnv: a fast and robust coordination environment identification tool,” Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, vol. 76, iss. 4, pp. 683-695, 2020.
    [Bibtex]
    @article{waroquiers2020,
    title = {{ChemEnv: a fast and robust coordination environment identification tool}},
    author = {Waroquiers, David and George, Janine and Horton, Matthew and Schenk, Stephan and Persson, Kristin A. and Rignanese, Gian-Marco and Gonze, Xavier and Hautier, Geoffroy},
    abstract = {Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented. In contrast to previous tools, the assessment of the coordination environments is not biased by small distortions of the crystal structure. Its robust and fast implementation enables the analysis of large databases of structures. The code is available open source within the pymatgen package and the software can also be used through a web app available on http://crystaltoolkit.org through the Materials Project.},
    Keywords = {CISM:CECI , IMCN/MODL , Materials Chemistry , Atomic and Molecular Physics , and Optics , Electronic , Optical and Magnetic Materials , Metals and Alloys},
    language = {Anglais},
    journal = {{Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials}},
    volume = {76},
    number = {4},
    pages = {683-695},
    issn = {2052-5206},
    doi = {10.1107/s2052520620007994},
    publisher = {International Union of Crystallography (IUCr)},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/232058}}
  • [PDF] [DOI] J. George, G. Hautier, A. P. Bartók, G. Csányi, and V. L. Deringer, “Combining phonon accuracy with high transferability in Gaussian approximation potential models,” The Journal of Chemical Physics, vol. 153, iss. 4, p. 44104, 2020.
    [Bibtex]
    @article{george2020a,
    title = {{Combining phonon accuracy with high transferability in Gaussian approximation potential models}},
    author = {George, Janine and Hautier, Geoffroy and Bartók, Albert P. and Csányi, Gábor and Deringer, Volker L.},
    abstract = {Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that accurately predict vibrational properties in specific regions of configuration space while retaining flexibility and transferability to others. We use an adaptive regularization of the GAP fit that scales with the absolute force magnitude on any given atom, thereby exploring the Bayesian interpretation of GAP regularization as an “expected error” and its impact on the prediction of physical properties for a material of interest. The approach enables excellent predictions of phonon modes (to within 0.1 THz–0.2 THz) for structurally diverse silicon allotropes, and it can be coupled with existing fitting databases for high transferability across different regions of configuration space, which we demonstrate for liquid and amorphous silicon. These findings and workflows are expected to be useful for GAP-driven materials modeling more generally.},
    Keywords = {CISM:CECI , IMCN/MODL , Physical and Theoretical Chemistry , General Physics and Astronomy},
    language = {Anglais},
    journal = {{The Journal of Chemical Physics}},
    volume = {153},
    number = {4},
    pages = {044104},
    issn = {1089-7690},
    doi = {10.1063/5.0013826},
    publisher = {AIP Publishing},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/232056}}
  • [PDF] [DOI] D. Dahliah, G. Rignanese, and G. Hautier, “Defect compensation in the p-type transparent oxide ba2bitao6,” Journal of materials chemistry c, vol. 8, pp. 9352-9357, 2020.
    [Bibtex]
    @article{dahliah2020,
    title = {Defect compensation in the p-type transparent oxide Ba2BiTaO6},
    author = {Dahliah, Diana and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {Ba2BiTaO6 is a transparent p-type oxide recently discovered and exhibiting attractive hole mobility but low carrier concentration. Using first-principles computations, we study how defects influence the carrier concentration in Ba2BiTaO6. The calculated defect formation energies confirm that K is an adequate p-type shallow extrinsic dopant but that high p-type doping is prevented by the presence of compensating, ‘‘hole-killing’’, intrinsic defects: O vacancies but also Ta on Bi anti-sites. Our work stresses the inherent difficulty in doping Ba2BiTaO6 to high carrier concentration and discusses a few avenues towards this goal.},
    Keywords = {CISM:CECI , IMCN/MODL , Materials Chemistry , General Chemistry},
    language = {Anglais},
    journal = {Journal of Materials Chemistry C},
    volume = {8},
    pages = {9352-9357},
    issn = {2050-7534},
    doi = {10.1039/c9tc06919d},
    publisher = {Royal Society of Chemistry (RSC)},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/231671}}
  • [PDF] [DOI] R. Nelson, C. Ertural, J. George, V. L. Deringer, G. Hautier, and R. Dronskowski, “LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory,” Journal of Computational Chemistry, vol. 41, iss. 21, pp. 1931-1940, 2020.
    [Bibtex]
    @article{nelson2020,
    title = {{LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory}},
    author = {Nelson, Ryky and Ertural, Christina and George, Janine and Deringer, Volker L. and Hautier, Geoffroy and Dronskowski, Richard},
    abstract = {We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) density-functional theory (DFT) computations (Maintz et al., J. Comput. Chem. 2013, 34, 2557), reconstructing chemical information in terms of local, auxiliary atomic orbitals and thereby opening the output of PAW-based DFT codes to chemical interpretation. We demonstrate how LOBSTER has been improved by taking into account timereversal symmetry, thereby speeding up the DFT and LOBSTER calculations by a factor of 2. Over the recent years, the functionalities have also been continually expanded, including accurate projected densities of states (DOSs), crystal orbital Hamilton population (COHP) analysis, atomic and orbital charges, gross populations,and the recently introduced k-dependent COHP. The software is offered free-ofchargefor non-commercial research.},
    Keywords = {IMCN/MODL , General Chemistry , Computational Mathematics},
    language = {Anglais},
    journal = {{Journal of Computational Chemistry}},
    volume = {41},
    number = {21},
    pages = {1931-1940},
    issn = {1096-987X},
    doi = {10.1002/jcc.26353},
    publisher = {Wiley},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/231669}}
  • [PDF] [DOI] V. Ha, B. Karasulu, R. Maezono, G. Brunin, J. B. Varley, G. Rignanese, B. Monserrat, and G. Hautier, “Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling,” Physical Review Materials, vol. 4, iss. 6, p. 65401, 2020.
    [Bibtex]
    @article{ha2020,
    title = {Boron phosphide as a p-type transparent conductor: {O}ptical absorption and transport through electron-phonon coupling},
    author = {Ha, Viet-anh and Karasulu, Bora and Maezono, Ryo and Brunin, Guillaume and Varley, Joel Basile and Rignanese, Gian-Marco and Monserrat, Bartomeu and Hautier, Geoffroy},
    Keywords = {CISM:CECI , IMCN/MODL},
    language = {Anglais},
    journal = {Physical {R}eview {M}aterials},
    volume = {4},
    number = {6},
    pages = {065401},
    issn = {2475-9953},
    doi = {10.1103/physrevmaterials.4.065401},
    publisher = {American {P}hysical {S}ociety (APS)},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/230211}}
  • [PDF] [DOI] A. H. Romero, D. C. Allan, B. Amadon, G. Antonius, T. Applencourt, L. Baguet, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, F. Bruneval, G. Brunin, D. Caliste, M. Côté, J. Denier, C. Dreyer, P. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D. R. Hamann, G. Hautier, F. Jollet, G. Jomard, A. Martin, H. Pereira Coutada Miranda, F. Naccarato, G. Petretto, N. A. Pike, V. Planes, S. Prokhorenko, T. Rangel, F. Ricci, G. Rignanese, M. Royo, M. Stengel, M. Torrent, M. van Setten, B. Van Troeye, M. J. Verstraete, J. Wiktor, J. W. Zwanziger, and X. Gonze, “Abinit: Overview and focus on selected capabilities,” The Journal of Chemical Physics, vol. 152, iss. 12, p. 124102, 2020.
    [Bibtex]
    @article{romero2020,
    title = {ABINIT: {O}verview and focus on selected capabilities},
    author = {Romero, Aldo H. and Allan, Douglas C. and Amadon, Bernard and Antonius, Gabriel and Applencourt, Thomas and Baguet, Lucas and Bieder, Jordan and Bottin, François and Bouchet, Johann and Bousquet, Eric and Bruneval, Fabien and Brunin, Guillaume and Caliste, Damien and Côté, Michel and Denier, Jules and Dreyer, Cyrus and Ghosez, Philippe and Giantomassi, Matteo and Gillet, Yannick and Gingras, Olivier and Hamann, Donald R. and Hautier, Geoffroy and Jollet, François and Jomard, Gérald and Martin, Alexandre and Pereira Coutada Miranda, Henrique and Francesco Naccarato and Petretto, Guido and Pike, Nicholas A. and Planes, Valentin and Prokhorenko, Sergei and Rangel, Tonatiuh and Ricci, Fabio and Rignanese, Gian-Marco and Royo, Miquel and Stengel, Massimiliano and Torrent, Marc and van Setten, Michiel and Van Troeye, Benoit and Verstraete, Matthieu J. and Wiktor, Julia and Zwanziger, Josef W. and Gonze, Xavier},
    Keywords = {IMCN/MODL , CISM:CECI , Physical and Theoretical Chemistry , General Physics and Astronomy},
    language = {Anglais},
    journal = {The {J}ournal of {C}hemical {P}hysics},
    volume = {152},
    number = {12},
    pages = {124102},
    issn = {1089-7690},
    doi = {10.1063/1.5144261},
    publisher = {AIP Publishing},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/228535}}
  • [PDF] [DOI] J. George, D. Waroquiers, D. Di Stefano, G. Petretto, G. Rignanese, and G. Hautier, “The limited predictive power of the pauling rules,” Angewandte Chemie International Edition, vol. 59, iss. 2-9, p. -, 2020.
    [Bibtex]
    @article{george2020,
    title = {The Limited Predictive Power of the Pauling Rules},
    author = {George, Janine and Waroquiers, David and Di Stefano, Davide and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {The Pauling rules have been used for decades to rationalise the crystal structures of ionic compounds. Despite their importance, there has been no statistical assessment of the performances of these five empirical rules so far. Here, we rigorously and automatically test all five Pauling rules for a large data set of around 5000 known oxides. We discuss each Pauling rule separately, stressing their limits and range of application in terms of chemistries and structures. We conclude that only 13 % of the oxides simultaneously satisfy the last four rules, indicating a much lower predictive power than expected.},
    Keywords = {IMCN/MODL , CISM:CECI , General Chemistry , Catalysis},
    language = {Anglais},
    journal = {Angewandte {C}hemie {I}nternational {E}dition},
    volume = {59},
    number = {2-9},
    pages = {-},
    issn = {1433-7851},
    doi = {10.1002/anie.202000829},
    publisher = {Wiley},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/228427}}
  • [PDF] [DOI] I. T. Witting, F. Ricci, T. C. Chasapis, G. Hautier, and J. G. Snyder, “The Thermoelectric Properties of n-Type Bismuth Telluride: Bismuth Selenide Alloys Bi2Te3−xSex,” Research, vol. 2020, iss. -, pp. 1-15, 2020.
    [Bibtex]
    @article{witting2020,
    title = {The {T}hermoelectric {P}roperties of n-{T}ype {B}ismuth {T}elluride: {B}ismuth {S}elenide {A}lloys {B}i2{T}e3−x{S}ex},
    author = {Witting, Ian T. and Ricci, Francesco and Chasapis, Thomas C. and Hautier, Geoffroy and Snyder, G. Jeffrey},
    abstract = {Alloying bismuth telluride with antimony telluride and bismuth selenide for p- and n-type materials, respectively, improves the thermoelectric quality factor for use in room temperature modules. As the electronic and thermal transports can vary substantially, the alloy composition is a key engineering parameter. The n-type Bi2Te3-xSex alloy lags its p-type counterpart in thermoelectric performance and does not lend itself as readily to simple transport modeling which complicates engineering. Combining literature data with recent results across the entire alloy composition range, the complex electronic structure dynamics and trends in lattice thermal conductivity are explored. Spin-orbit interaction plays a critical role in determining the position and degeneracy of the various conduction band minima. This behavior is incorporated into a two-band effective mass model to estimate the transport parameters in each band. An alloy scattering model is utilized to demonstrate how phonon scattering behaves differently on either side of the intermediate ordered compound Bi2Te2Se due to chalcogen site occupancy preference. The parametrization of the electronic and thermal transports presented can be used in future optimization efforts.},
    Keywords = {CISM:CECI , IMCN/MODL},
    language = {Anglais},
    journal = {Research},
    volume = {2020},
    number = {-},
    pages = {1-15},
    issn = {2639-5274},
    doi = {10.34133/2020/4361703},
    publisher = {American {A}ssociation for the {A}dvancement of {S}cience (AAAS)},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/229261}}
  • [PDF] [DOI] A. Champagne, F. Ricci, M. Barbier, T. Ouisse, D. Magnin, S. Ryelandt, T. Pardoen, G. Hautier, M. W. Barsoum, and J. Charlier, “Insights into the elastic properties of re-i-max phases and their potential exfoliation into two-dimensional re-i-mxenes,” Physical Review Materials, vol. 4, iss. 1, p. 13604, 2020.
    [Bibtex]
    @article{champagne2020,
    title = {Insights into the elastic properties of RE-i-MAX phases and their potential exfoliation into two-dimensional RE-i-MXenes},
    author = {Champagne, Aurélie and Ricci, Francesco and Barbier, M. and Ouisse, T. and Magnin, Delphine and Ryelandt, Sophie and Pardoen, Thomas and Hautier, Geoffroy and Barsoum, M. W. and Charlier, Jean-Christophe},
    language = {Anglais},
    journal = {Physical {R}eview {M}aterials},
    volume = {4},
    number = {1},
    pages = {013604},
    issn = {2475-9953},
    doi = {10.1103/physrevmaterials.4.013604},
    publisher = {American {P}hysical {S}ociety (APS)},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/226529}}
  • [PDF] [DOI] X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J. Charraud, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, P. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D. R. Hamann, G. Hautier, X. He, N. Helbig, N. Holzwarth, Y. Jia, F. Jollet, W. Lafargue-Dit-Hauret, K. Lejaeghere, M. A. L. Marques, A. Martin, C. Martins, H. Pereira Coutada Miranda, F. Naccarato, K. Persson, G. Petretto, V. Planes, Y. Pouillon, S. Prokhorenko, F. Ricci, G. Rignanese, A. H. Romero, M. M. Schmitt, M. Torrent, M. van Setten, B. Van Troeye, M. J. Verstraete, G. Zérah, and J. W. Zwanziger, “The Abinit project: Impact, environment and recent developments,” Computer Physics Communications, vol. 248, iss. -, p. 107042, 2020.
    [Bibtex]
    @article{gonze2020,
    title = {The {A}binit project: {I}mpact, environment and recent developments},
    author = {Gonze, Xavier and Amadon, Bernard and Antonius, Gabriel and Arnardi, Frédéric and Baguet, Lucas and Beuken, Jean-Michel and Bieder, Jordan and Bottin, François and Bouchet, Johann and Bousquet, Eric and Brouwer, Nils and Bruneval, Fabien and Brunin, Guillaume and Cavignac, Théo and Charraud, Jean-Baptiste and Chen, Wei and Côté, Michel and Cottenier, Stefaan and Denier, Jules and Geneste, Grégory and Ghosez, Philippe and Giantomassi, Matteo and Gillet, Yannick and Gingras, Olivier and Hamann, Donald R. and Hautier, Geoffroy and He, Xu and Helbig, Nicole and Holzwarth, Natalie and Jia, Yongchao and Jollet, François and Lafargue-Dit-Hauret, William and Lejaeghere, Kurt and Marques, Miguel A.L. and Martin, Alexandre and Martins, Cyril and Pereira Coutada Miranda, Henrique and Naccarato, Francesco and Persson, Kristin and Petretto, Guido and Planes, Valentin and Pouillon, Yann and Prokhorenko, Sergei and Ricci, Fabio and Rignanese, Gian-Marco and Romero, Aldo H. and Schmitt, Michael Marcus and Torrent, Marc and van Setten, Michiel and Van Troeye, Benoit and Verstraete, Matthieu J. and Zérah, Gilles and Zwanziger, Josef W.},
    Keywords = {IMCN/MODL , CISM:CECI , Hardware and Architecture , General Physics and Astronomy},
    language = {Anglais},
    journal = {Computer {P}hysics {C}ommunications},
    volume = {248},
    number = {-},
    pages = {107042},
    issn = {0010-4655},
    doi = {10.1016/j.cpc.2019.107042},
    publisher = {Elsevier BV},
    year = {2020},
    url = {http://hdl.handle.net/2078.1/225653}}

2019

  • [PDF] [DOI] S. Hadke, W. Chen, J. M. R. Tan, M. Guc, V. Izquierdo-Roca, G. Rignanese, G. Hautier, and L. H. Wong, “Effect of Cd on cation redistribution and order-disorder transition in Cu2(Zn,Cd)SnS4,” Journal of Materials Chemistry A, vol. 7, iss. 47, pp. 26927-26933, 2019.
    [Bibtex]
    @article{hadke2019,
    title = {Effect of {C}d on cation redistribution and order-disorder transition in {Cu2(Zn,Cd)SnS4}},
    author = {Hadke, Shreyash and Chen, Wei and Tan, Joel Ming Rui and Guc, Maxim and Izquierdo-Roca, Victor and Rignanese, Gian-Marco and Hautier, Geoffroy and Wong, Lydia Helena},
    Keywords = {IMCN/MODL , CISM:CECI , Renewable Energy , Sustainability and the Environment , General Materials Science , General Chemistry},
    language = {Anglais},
    journal = {Journal of {M}aterials {C}hemistry {A}},
    volume = {7},
    number = {47},
    pages = {26927-26933},
    issn = {2050-7496},
    doi = {10.1039/c9ta09572a},
    publisher = {Royal {S}ociety of {C}hemistry ({RSC})},
    year = {2019},
    url = {http://hdl.handle.net/2078.1/224787}}
  • [PDF] [DOI] Z. Ma, A. Jaworski, J. George, A. Rokicinska, T. Thersleff, T. M. Budnyak, G. Hautier, A. J. Pell, R. Dronskowski, P. Kuśtrowski, and A. Slabon, “Exploring the Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N,” The Journal of Physical Chemistry C, vol. 124, iss. 1, pp. 152-160, 2019.
    [Bibtex]
    @article{ma2019,
    title = {Exploring the {O}rigins of {I}mproved {P}hotocurrent by {A}cidic {T}reatment for {Q}uaternary {T}antalum-{B}ased {O}xynitride {P}hotoanodes on the {E}xample of {C}a{T}a{O}2{N}},
    author = {Ma, Zili and Jaworski, Aleksander and George, Janine and Rokicinska, Anna and Thersleff, Thomas and Budnyak, Tetyana M. and Hautier, Geoffroy and Pell, Andrew J. and Dronskowski, Richard and Kuśtrowski, Piotr and Slabon, Adam},
    Keywords = {IMCN/MODL , CISM:CECI , General Energy , Physical and Theoretical Chemistry , Electronic , Optical and Magnetic Materials , Surfaces , Coatings and Films},
    language = {Anglais},
    journal = {The {J}ournal of {P}hysical {C}hemistry {C}},
    volume = {124},
    number = {1},
    pages = {152-160},
    issn = {1932-7455},
    doi = {10.1021/acs.jpcc.9b09838},
    publisher = {American {C}hemical {S}ociety ({ACS})},
    year = {2019},
    url = {http://hdl.handle.net/2078.1/225622}}
  • [PDF] [DOI] J. J. Kuo, U. Aydemir, J. Pöhls, F. Zhou, G. Yu, A. Faghaninia, F. Ricci, M. A. White, G. Rignanese, G. Hautier, A. Jain, and J. G. Snyder, “Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides,” Journal of Materials Chemistry A, vol. 7, iss. 6, pp. 2589-2596, 2019.
    [Bibtex]
    @article{kuo2019,
    title = {Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides},
    author = {Kuo, Jimmy Jiahong and Aydemir, Umut and Pöhls, Jan-Hendrik and Zhou, Fei and Yu, Guodong and Faghaninia, Alireza and Ricci, Francesco and White, Mary Anne and Rignanese, Gian-Marco and Hautier, Geoffroy and Jain, Anubhav and Snyder, G. Jeffrey},
    Keywords = {Renewable Energy , Sustainability and the Environment , General Materials Science , General Chemistry},
    language = {Anglais},
    journal = {Journal of {M}aterials {C}hemistry {A}},
    volume = {7},
    number = {6},
    pages = {2589-2596},
    issn = {2050-7496},
    doi = {10.1039/c8ta09660k},
    publisher = {Royal {S}ociety of {C}hemistry ({RSC})},
    year = {2019},
    url = {http://hdl.handle.net/2078.1/213612}}
  • [PDF] [DOI] D. D. Stefano, A. Miglio, K. Robeyns, Y. Filinchuk, M. Lechartier, A. Senyshyn, H. Ishida, S. Spannenberger, D. Prutsch, S. Lunghammer, D. Rettenwander, M. Wilkening, B. Roling, Y. Kato, and G. Hautier, “Superionic Diffusion through Frustrated Energy Landscape,” Chem, 2019.
    [Bibtex]
    @article{distefano2019,
    title = "Superionic {D}iffusion through {F}rustrated {E}nergy {L}andscape",
    journal = "Chem",
    year = "2019",
    issn = "2451-9294",
    doi = "https://doi.org/10.1016/j.chempr.2019.07.001",
    url = "http://www.sciencedirect.com/science/article/pii/S2451929419303092",
    author = "Davide Di Stefano and Anna Miglio and Koen Robeyns and Yaroslav Filinchuk and Marine Lechartier and Anatoliy Senyshyn and Hiroyuki Ishida and Stefan Spannenberger and Denise Prutsch and Sarah Lunghammer and Daniel Rettenwander and Martin Wilkening and Bernhard Roling and Yuki Kato and Geoffroy Hautier",
    keywords = "SDG7: Affordable and clean energy, superionic conductor, LiTi(PS), LTPS, frustration, diffusion, all-solid-state battery, pre-factor, solid-state electrolyte, molecular dynamics",
    abstract = "Summary
    Solid-state materials with high ionic conduction are necessary for many technologies, including all-solid-state lithium (Li)-ion batteries. Understanding how crystal structure dictates ionic diffusion is at the root of the development of fast ionic conductors. Here, we show that LiTi2(PS4)3 exhibits a Li-ion diffusion coefficient about an order of magnitude higher than that of current state-of-the-art Li superionic conductors. We rationalize this observation by the unusual crystal structure of LiTi2(PS4)3, which offers no regular tetrahedral or octahedral sites for Li to favorably occupy. This creates a smooth, frustrated energy landscape resembling the energy landscapes present in liquids more than those in typical solids. This frustrated energy landscape leads to a high diffusion coefficient, combining low activation energy with a high pre-factor."
    }
  • [PDF] [DOI] P. Chanhom, K. E. Fritz, L. A. Burton, J. Kloppenburg, Y. Filinchuk, A. Senyshyn, M. Wang, Z. Feng, N. Insin, J. Suntivich, and G. Hautier, “Sr3CrN3: A New Electride with a Partially Filled d-Shell Transition Metal,” Journal of the American Chemical Society, vol. 141, iss. 27, pp. 10595-10598, 2019.
    [Bibtex]
    @article{chanhom2019,
    author = {Chanhom, Padtaraporn and Fritz, Kevin E. and Burton, Lee A. and Kloppenburg, Jan and Filinchuk, Yaroslav and Senyshyn, Anatoliy and Wang, Maoyu and Feng, Zhenxing and Insin, Numpon and Suntivich, Jin and Hautier, Geoffroy},
    title = {{Sr3CrN3}: {A New Electride with a Partially Filled d-Shell Transition Metal}},
    journal = {Journal of the {A}merican {C}hemical {S}ociety},
    volume = {141},
    number = {27},
    pages = {10595-10598},
    year = {2019},
    doi = {10.1021/jacs.9b03472},
    note ={PMID: 31251610},
    URL = {https://doi.org/10.1021/jacs.9b03472},
    eprint = {https://doi.org/10.1021/jacs.9b03472}
    }
  • [PDF] [DOI] W. Chen, J. George, J. B. Varley, G. Rignanese, and G. Hautier, “High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics,” Npj Computational Materials, vol. 5, iss. 1, 2019.
    [Bibtex]
    @article{chen2019,
    title = {High-throughput computational discovery of {In2Mn2O7} as a high {Curie} temperature ferromagnetic semiconductor for spintronics},
    author = {Chen, Wei and George, Janine and Varley, Joel B. and Rignanese, Gian-Marco and Hautier, Geoffroy},
    abstract = {Materials combining strong ferromagnetism and good semiconducting properties are highly desirable for spintronic applications (e.g., in spin-filtering devices). In this work, we conduct a search for concentrated ferromagnetic semiconductors through highthroughput computational screening. Our screening reveals the limited availability of semiconductors combining ferromagnetism and a low effective mass. We identify the manganese pyrochlore oxide In2Mn2O7 as especially promising for spin transport as it combines low electron effective mass (0.29 m0), a large exchange splitting of the conduction band (1.1 eV), stability in air, and a Curie temperature (about 130 K) among the highest of concentrated ferromagnetic semiconductors. We rationalise the high performance of In2Mn2O7 by the unique combination of a pyrochlore lattice favouring ferromagnetism with an adequate alignment of O–2p, Mn–3d, and In–5s forming a dispersive conduction band while enhancing the Curie temperature.},
    language = {Anglais},
    journal = {npj {C}omputational {M}aterials},
    volume = {5},
    number = {1},
    issn = {2057-3960},
    doi = {10.1038/s41524-019-0208-x},
    publisher = {Springer Science and Business Media LLC},
    year = {2019},
    url = {http://hdl.handle.net/2078.1/218095}}
  • [PDF] [DOI] G. Brunin, F. Ricci, V. A. Ha, G. M. Rignanese, and G. Hautier, “Transparent conducting materials discovery using high-throughput computing,” Npj Computational Materials, vol. 5, iss. 1, 2019.
    [Bibtex]
    @article{brunin2019a,
    author={Brunin, G. and Ricci, F. and Ha, V. A. and Rignanese, G. M. and Hautier, G.},
    title={Transparent conducting materials discovery using high-throughput computing},
    journal={npj {C}omputational {M}aterials},
    year={2019},
    volume={5},
    number={1},
    doi={10.1038/s41524-019-0200-5},
    art_number={1},
    note={cited By 0},
    url={https://www.scopus.com/inward/record.uri?eid=2-s2.0-85066608047&doi=10.1038%2fs41524-019-0200-5&partnerID=40&md5=eccd7df31669aaa3106b2f25f4736b83},
    document_type={Review},
    source={Scopus},
    }
  • [PDF] [DOI] G. Brunin, G. Rignanese, and G. Hautier, “High-performance transparent conducting oxides through small-polaron transport,” Phys. Rev. Materials, vol. 3, p. 64602, 2019.
    [Bibtex]
    @article{brunin2019,
    title = {High-performance transparent conducting oxides through small-polaron transport},
    author = {Brunin, Guillaume and Rignanese, Gian-Marco and Hautier, Geoffroy},
    journal = {Phys. {R}ev. {M}aterials},
    volume = {3},
    issue = {6},
    pages = {064602},
    numpages = {7},
    year = {2019},
    month = {Jun},
    publisher = {American {P}hysical {S}ociety},
    doi = {10.1103/PhysRevMaterials.3.064602},
    url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.3.064602}
    }
  • [PDF] [DOI] I. T. Witting, T. C. Chasapis, F. Ricci, M. Peters, N. A. Heinz, G. Hautier, and J. G. Snyder, “The thermoelectric properties of bismuth telluride,” Advanced Electronic Materials, vol. -, iss. -, p. 1800904, 2019.
    [Bibtex]
    @article{witting2019,
    title = {The Thermoelectric Properties of Bismuth Telluride},
    author = {Witting, Ian T. and Chasapis, Thomas C. and Ricci, Francesco and Peters, Matthew and Heinz, Nicholas A. and Hautier, Geoffroy and Snyder, G. Jeffrey},
    Keywords = {Electronic , Optical and Magnetic Materials},
    language = {Anglais},
    journal = {Advanced {E}lectronic {M}aterials},
    volume = {-},
    number = {-},
    pages = {1800904},
    issn = {2199-160X},
    doi = {10.1002/aelm.201800904},
    publisher = {Wiley},
    year = {2019},
    url = {http://hdl.handle.net/2078.1/215159}}
  • [PDF] [DOI] J. J. de Pablo, N. E. Jackson, M. A. Webb, L. Chen, J. E. Moore, D. Morgan, R. Jacobs, T. Pollock, D. G. Schlom, E. S. Toberer, J. Analytis, I. Dabo, D. M. DeLongchamp, G. A. Fiete, G. M. Grason, G. Hautier, Y. Mo, K. Rajan, E. J. Reed, E. Rodriguez, V. Stevanovic, J. Suntivich, K. Thornton, and J. Zhao, “New frontiers for the materials genome initiative,” Npj Computational Materials, vol. 5, iss. 1, p. -, 2019.
    [Bibtex]
    @article{depablo2019,
    title = {New frontiers for the materials genome initiative},
    author = {de Pablo, Juan J. and Jackson, Nicholas E. and Webb, Michael A. and Chen, Long-Qing and Moore, Joel E. and Morgan, Dane and Jacobs, Ryan and Pollock, Tresa and Schlom, Darrell G. and Toberer, Eric S. and Analytis, James and Dabo, Ismaila and DeLongchamp, Dean M. and Fiete, Gregory A. and Grason, Gregory M. and Hautier, Geoffroy and Mo, Yifei and Rajan, Krishna and Reed, Evan J. and Rodriguez, Efrain and Stevanovic, Vladan and Suntivich, Jin and Thornton, Katsuyo and Zhao, Ji-Cheng},
    language = {Anglais},
    journal = {npj {C}omputational {M}aterials},
    volume = {5},
    number = {1},
    pages = {-},
    issn = {2057-3960},
    doi = {10.1038/s41524-019-0173-4},
    publisher = {Springer Nature},
    year = {2019},
    url = {http://hdl.handle.net/2078.1/215160}}
  • [PDF] [DOI] F. Naccarato, F. Ricci, J. Suntivich, G. Hautier, L. Wirtz, and G. Rignanese, “Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study,” Physical Review Materials, vol. 3, iss. 4, p. 44602, 2019.
    [Bibtex]
    @article{naccarato2019,
    title = {Searching for materials with high refractive index and wide band gap: {A} first-principles high-throughput study},
    author = {Naccarato, Francesco and Ricci, Francesco and Suntivich, Jin and Hautier, Geoffroy and Wirtz, Ludger and Rignanese, Gian-Marco},
    language = {Anglais},
    journal = {Physical {R}eview {M}aterials},
    volume = {3},
    number = {4},
    pages = {044602},
    issn = {2475-9953},
    doi = {10.1103/physrevmaterials.3.044602},
    publisher = {American {P}hysical {S}ociety (APS)},
    year = {2019},
    url = {http://hdl.handle.net/2078.1/215084}}
  • [PDF] [DOI] G. Hautier, “Finding the needle in the haystack: materials discovery and design through computational ab initio high-throughput screening,” Computational Materials Science, vol. 163, pp. 108-116, 2019.
    [Bibtex]
    @article{hautier2019,
    title = "Finding the needle in the haystack: Materials discovery and design through computational ab initio high-throughput screening",
    journal = "Computational {M}aterials {S}cience",
    volume = "163",
    pages = "108 - 116",
    year = "2019",
    issn = "0927-0256",
    doi = "10.1016/j.commatsci.2019.02.040",
    url = "http://www.sciencedirect.com/science/article/pii/S0927025619301156",
    author = "Geoffroy Hautier",
    }
  • [PDF] [DOI] V. Ha, G. Yu, F. Ricci, D. Dahliah, M. J. van Setten, M. Giantomassi, G. Rignanese, and G. Hautier, “Computationally driven high-throughput identification of cate and li3sb as promising candidates for high-mobility p-type transparent conducting materials,” Phys. Rev. Materials, vol. 3, p. 34601, 2019.
    [Bibtex]
    @article{ha2019,
    title = {Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p-type transparent conducting materials},
    author = {Ha, Viet-Anh and Yu, Guodong and Ricci, Francesco and Dahliah, Diana and van Setten, Michiel J. and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy},
    journal = {Phys. {R}ev. {M}aterials},
    volume = {3},
    issue = {3},
    pages = {034601},
    numpages = {11},
    year = {2019},
    month = {Mar},
    publisher = {American {P}hysical {S}ociety},
    doi = {10.1103/PhysRevMaterials.3.034601},
    url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.3.034601}
    }

2018

  • [PDF] [DOI] D. Kuo, H. Paik, J. Kloppenburg, B. Faeth, K. M. Shen, D. G. Schlom, G. Hautier, and J. Suntivich, “Measurements of oxygen electroadsorption energies and oxygen evolution reaction on RuO2(110): a discussion of the sabatier principle and its role in electrocatalysis,” Journal of the American Chemical Society, vol. 140, iss. 50, pp. 17597-17605, 2018.
    [Bibtex]
    @article{kuo2018a,
    author = {Kuo, Ding-Yuan and Paik, Hanjong and Kloppenburg, Jan and Faeth, Brendan and Shen, Kyle M. and Schlom, Darrell G. and Hautier, Geoffroy and Suntivich, Jin},
    title = {Measurements of Oxygen Electroadsorption Energies and Oxygen Evolution Reaction on {R}u{O}2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis},
    journal = {Journal of the {A}merican {C}hemical {S}ociety},
    volume = {140},
    number = {50},
    pages = {17597-17605},
    year = {2018},
    doi = {10.1021/jacs.8b09657},
    URL = {https://doi.org/10.1021/jacs.8b09657},
    eprint = {https://doi.org/10.1021/jacs.8b09657}
    }
  • [PDF] [DOI] L. A. Burton, F. Ricci, W. Chen, G. Rignanese, and G. Hautier, “High-throughput identification of electrides from all known inorganic materials,” Chemistry of Materials, p. -, 2018.
    [Bibtex]
    @article{burton2018,
    author = {Burton, Lee A. and Ricci, Francesco and Chen, Wei and Rignanese, Gian-Marco and Hautier, Geoffroy},
    title = {High-Throughput Identification of Electrides from All Known Inorganic Materials},
    journal = {Chemistry of {M}aterials},
    volume = {0},
    number = {0},
    pages = {-},
    year = {2018},
    doi = {10.1021/acs.chemmater.8b02526},
    URL = {https://doi.org/10.1021/acs.chemmater.8b02526},
    eprint = {https://doi.org/10.1021/acs.chemmater.8b02526}
    }
  • [PDF] [DOI] A. Lherbier, G. Vander Marcken, B. Van Troeye, A. R. Botello-Méndez, J. -J. Adjizian, G. Hautier, X. Gonze, G. -M. Rignanese, and J. -C. Charlier, “Lithiation properties of sp2 carbon allotropes,” Phys. Rev. Materials, vol. 2, p. 85408, 2018.
    [Bibtex]
    @article{lherbier2018,
    title = {Lithiation properties of sp2 carbon allotropes},
    author = {Lherbier, Aur\'elien and Vander Marcken, Gil and Van Troeye, Beno\^{\i}t and Botello-M\'endez, Andr\'es Rafael and Adjizian, J.-J. and Hautier, Geoffroy and Gonze, Xavier and Rignanese, G.-M. and Charlier, J.-C.},
    journal = {Phys. {R}ev. {M}aterials},
    volume = {2},
    issue = {8},
    pages = {085408},
    numpages = {19},
    year = {2018},
    month = {Aug},
    publisher = {American {P}hysical {S}ociety},
    doi = {10.1103/PhysRevMaterials.2.085408},
    url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.2.085408}
    }
  • [PDF] [DOI] S. P. Ramkumar, A. Miglio, M. J. van Setten, D. Waroquiers, G. Hautier, and G. -M. Rignanese, “Insights into cation disorder and phase transitions in CZTS from a first-principles approach,” Phys. Rev. Materials, vol. 2, p. 85403, 2018.
    [Bibtex]
    @article{ramkumar2018,
    title = {Insights into cation disorder and phase transitions in {CZTS} from a first-principles approach},
    author = {Ramkumar, S. P. and Miglio, A. and van Setten, M. J. and Waroquiers, D. and Hautier, G. and Rignanese, G.-M.},
    journal = {Phys. {R}ev. {M}aterials},
    volume = {2},
    issue = {8},
    pages = {085403},
    numpages = {7},
    year = {2018},
    month = {Aug},
    publisher = {American {P}hysical {S}ociety},
    doi = {10.1103/PhysRevMaterials.2.085403},
    url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.2.085403}
    }
  • [PDF] [DOI] W. Peng, G. Petretto, G. -M. Rignanese, G. Hautier, and A. Zevalkink, “An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure,” Joule, 2018.
    [Bibtex]
    @article{peng2018,
    title = "An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure",
    journal = "Joule",
    year = "2018",
    issn = "2542-4351",
    doi = "https://doi.org/10.1016/j.joule.2018.06.014",
    url = "http://www.sciencedirect.com/science/article/pii/S2542435118302794",
    author = "Wanyue Peng and Guido Petretto and G.-M. Rignanese and Geoffroy Hautier and Alexandra Zevalkink",
    keywords = "Phonons, Zintl phase, lattice dynamics, layered compound, intermetallic, thermoelectric, resonant ultrasound spectroscopy, anharmonicity"
    }
  • [PDF] [DOI] G. Petretto, S. Dwaraknath, H. Pereira Coutada Miranda, D. Winston, M. Giantomassi, M. van Setten, X. Gonze, K. A. Persson, G. Hautier, and G. -M. Rignanese, “High-throughput density-functional perturbation theory phonons for inorganic materials,” Scientific Data, vol. 5, iss. -, p. 180065, 2018.
    [Bibtex]
    @article{petretto2018a,
    title = {High-throughput density-functional perturbation theory phonons for inorganic materials},
    author = {Petretto, Guido and Dwaraknath, Shyam and Pereira Coutada Miranda, Henrique and Winston, Donald and Giantomassi, Matteo and van Setten, Michiel and Gonze, Xavier and Persson, Kristin A. and Hautier, Geoffroy and Rignanese, G.-M.},
    abstract = {The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.},
    Keywords = {Statistics , Probability and Uncertainty , Statistics and Probability , Education , Library and Information Sciences , Information Systems , Computer Science Applications},
    language = {Anglais},
    journal = {Scientific {D}ata},
    volume = {5},
    number = {-},
    pages = {180065},
    issn = {2052-4463},
    doi = {10.1038/sdata.2018.65},
    publisher = {Springer Nature},
    year = {2018},
    url = {http://hdl.handle.net/2078.1/197466}}
  • [PDF] [DOI] D. Broberg, B. Medasani, Nils E.R. Zimmermann, G. Yu, A. Canning, M. Haranczyk, M. Asta, and G. Hautier, “PyCDT: a Python toolkit for modeling point defects in semiconductors and insulators,” Computer Physics Communications, 2018.
    [Bibtex]
    @article{broberg2018,
    author = {Danny Broberg and Bharat Medasani and Nils E.R. Zimmermann, and Guodong Yu and Andrew Canning and Maciej Haranczyk and Mark Asta and Geoffroy Hautier},
    title = {{PyCDT}: A {P}ython toolkit for modeling point defects in semiconductors and insulators},
    journal = {Computer {P}hysics {C}ommunications},
    volume = {},
    number = {},
    pages = {},
    year = {2018},
    doi = {10.17632/7vzk5gxzh3.1},
    URL = {http://dx.doi.org/10.17632/7vzk5gxzh3.1},
    eprint = {http://dx.doi.org/10.17632/7vzk5gxzh3.1},
    }
  • [PDF] [DOI] D. Kuo, J. C. Eom, J. K. Kawasaki, G. Petretto, J. N. Nelson, G. Hautier, E. J. Crumlin, K. M. Shen, D. G. Schlom, and J. Suntivich, “Influence of strain on the surface–oxygen interaction and the oxygen evolution reaction of sriro3,” The Journal of Physical Chemistry C, vol. 122, iss. 8, pp. 4359-4364, 2018.
    [Bibtex]
    @article{kuo2018,
    author = {Kuo, Ding-Yuan and Eom, C. John and Kawasaki, Jason K. and Petretto, Guido and Nelson, Jocienne N. and Hautier, Geoffroy and Crumlin, Ethan J. and Shen, Kyle M. and Schlom, Darrell G. and Suntivich, Jin},
    title = {Influence of Strain on the Surface–Oxygen Interaction and the Oxygen Evolution Reaction of SrIrO3},
    journal = {The {J}ournal of {P}hysical {C}hemistry {C}},
    volume = {122},
    number = {8},
    pages = {4359-4364},
    year = {2018},
    doi = {10.1021/acs.jpcc.7b12081},
    URL = {https://doi.org/10.1021/acs.jpcc.7b12081},
    eprint = {https://doi.org/10.1021/acs.jpcc.7b12081},
    }
  • [PDF] [DOI] M. R. Filip, X. Liu, A. Miglio, G. Hautier, and F. Giustino, “Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I,” The Journal of Physical Chemistry C, vol. 122, iss. 1, pp. 158-170, 2018.
    [Bibtex]
    @article{filip2018,
    author = {Filip, Marina R. and Liu, Xinlei and Miglio, Anna and Hautier, Geoffroy and Giustino, Feliciano},
    title = {Phase {D}iagrams and {S}tability of {L}ead-{F}ree {H}alide {D}ouble {P}erovskites {Cs2BB′X6: B} = {S}b and {B}i, {B′} = {C}u, {A}g, and {A}u, and {X} = {C}l, {B}r, and {I}},
    journal = {The {J}ournal of {P}hysical {C}hemistry {C}},
    volume = {122},
    number = {1},
    pages = {158-170},
    year = {2018},
    doi = {10.1021/acs.jpcc.7b10370},
    URL = {http://dx.doi.org/10.1021/acs.jpcc.7b10370},
    eprint = {http://dx.doi.org/10.1021/acs.jpcc.7b10370},
    }
  • [PDF] [DOI] S. Maier, S. Ohno, G. Yu, S. D. Kang, T. C. Chasapis, V. A. Ha, S. A. Miller, D. Berthebaud, M. G. Kanatzidis, G. -M. Rignanese, G. Hautier, G. J. Snyder, and F. Gascoin, “Resonant bonding, multiband thermoelectric transport, and native defects in n-type babite3–xsex (x = 0, 0.05, and 0.1),” Chemistry of Materials, vol. 30, iss. 1, pp. 174-184, 2018.
    [Bibtex]
    @article{maier2018,
    author = {Maier, S. and Ohno, S. and Yu, G. and Kang, S. D. and Chasapis, T. C. and Ha, V. A. and Miller, S. A. and Berthebaud, D. and Kanatzidis, M. G. and Rignanese, G.-M. and Hautier, G. and Snyder, G. J. and Gascoin, F.},
    title = {Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1)},
    journal = {Chemistry of {M}aterials},
    volume = {30},
    number = {1},
    pages = {174-184},
    year = {2018},
    doi = {10.1021/acs.chemmater.7b04123},
    URL = { http://dx.doi.org/10.1021/acs.chemmater.7b04123},
    eprint = {http://dx.doi.org/10.1021/acs.chemmater.7b04123},
    }
  • [PDF] [DOI] G. Petretto, X. Gonze, G. Hautier, and G. -M. Rignanese, “Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective,” Computational Materials Science, vol. 144, pp. 331-337, 2018.
    [Bibtex]
    @article{petretto2018,
    title = "Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective ",
    journal = "Computational {M}aterials {S}cience ",
    volume = "144",
    number = "",
    pages = "331 - 337",
    year = "2018",
    note = "",
    issn = "0927-0256",
    doi = "https://doi.org/10.1016/j.commatsci.2017.12.040",
    url = "https://www.sciencedirect.com/science/article/pii/S0927025617307243",
    author = "Guido Petretto and Xavier Gonze and Geoffroy Hautier and G.-M. Rignanese",
    keywords = "Phonons",
    keywords = "Density functional perturbation theory",
    keywords = "High-throughput ",
    }
  • [PDF] [DOI] N. Dardenne, G. Hautier, J. Gohy, J. Charlier, and G. -M. Rignanese, “Ab initio calculations of open cell voltage in newly designed ptma-based li-ion organic radical batteries,” Computational Materials Science, vol. 143, iss. Supplement {C}, pp. 27-31, 2018.
    [Bibtex]
    @article{dardenne2017,
    title = "Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries",
    journal = "Computational {M}aterials {S}cience",
    volume = "143",
    number = "Supplement {C}",
    pages = "27 - 31",
    year = "2018",
    issn = "0927-0256",
    doi = "https://doi.org/10.1016/j.commatsci.2017.10.038",
    url = "http://www.sciencedirect.com/science/article/pii/S092702561730602X",
    author = "Nicolas Dardenne and Geoffroy Hautier and Jean-François Gohy and Jean-Christophe Charlier and G.-M. Rignanese",
    keywords = "DFT, Reduction potential, Solvation, Organic radical, Li-ion"
    }

2017

  • [PDF] [DOI] J. Pohls, A. Faghaninia, G. Petretto, U. Aydemir, F. Ricci, G. Li, M. Wood, S. Ohno, G. Hautier, J. G. Snyder, G. -M. Rignanese, A. Jain, and M. A. White, “Metal phosphides as potential thermoelectric materials,” J. Mater. Chem. C, vol. 5, pp. 12441-12456, 2017.
    [Bibtex]
    @Article{pols2017,
    author ="Pohls, Jan-Hendrik and Faghaninia, Alireza and Petretto, Guido and Aydemir, Umut and Ricci, Francesco and Li, Guodong and Wood, Max and Ohno, Saneyuki and Hautier, Geoffroy and Snyder, G. Jeffrey and Rignanese, G.-M. and Jain, Anubhav and White, Mary Anne",
    title ="Metal phosphides as potential thermoelectric materials",
    journal ="J. {M}ater. {C}hem. {C}",
    year ="2017",
    volume ="5",
    issue ="47",
    pages ="12441-12456",
    publisher ="The {R}oyal {S}ociety of {C}hemistry",
    doi ="10.1039/C7TC03948D",
    url ="http://dx.doi.org/10.1039/C7TC03948D",
    }
  • [PDF] [DOI] M. J. van Setten, M. Giantomassi, X. Gonze, G. -M. Rignanese, and G. Hautier, “Automation methodologies and large-scale validation for GW: towards high-throughput GW calculations,” Phys. Rev. B, vol. 96, p. 155207, 2017.
    [Bibtex]
    @article{vansetten2017,
    title = {Automation methodologies and large-scale validation for {GW}: Towards high-throughput {GW} calculations},
    author = {van Setten, M. J. and Giantomassi, M. and Gonze, X. and Rignanese, G.-M. and Hautier, G.},
    journal = {Phys. {R}ev. {B}},
    volume = {96},
    issue = {15},
    pages = {155207},
    numpages = {11},
    year = {2017},
    month = {Oct},
    publisher = {American {P}hysical {S}ociety},
    doi = {10.1103/PhysRevB.96.155207},
    url = {https://link.aps.org/doi/10.1103/PhysRevB.96.155207}
    }
  • [PDF] [DOI] D. Waroquiers, X. Gonze, G. -M. Rignanese, C. Welker-Nieuwoudt, F. Rosowski, M. Göbel, S. Schenk, P. Degelmann, R. André, R. Glaum, and G. Hautier, “Statistical analysis of coordination environments in oxides,” Chemistry of Materials, vol. 29, iss. 19, pp. 8346-8360, 2017.
    [Bibtex]
    @article{waroquiers2017,
    author = {Waroquiers, David and Gonze, Xavier and Rignanese, G.-M. and Welker-Nieuwoudt, Cathrin and Rosowski, Frank and Göbel, Michael and Schenk, Stephan and Degelmann, Peter and André, Rute and Glaum, Robert and Hautier, Geoffroy},
    title = {Statistical Analysis of Coordination Environments in Oxides},
    journal = {Chemistry of {M}aterials},
    volume = {29},
    number = {19},
    pages = {8346-8360},
    year = {2017},
    doi = {10.1021/acs.chemmater.7b02766},
    }
  • [PDF] [DOI] F. Ricci, W. Chen, U. Aydemir, J. G. Snyder, G. -M. Rignanese, A. Jain, and G. Hautier, “An ab initio electronic transport database for inorganic materials,” Scientific Data, vol. 4, p. 170085, 2017.
    [Bibtex]
    @article{ricci2017,
    title = {An ab initio electronic transport database for inorganic materials},
    volume = {4},
    issn = {2052-4463},
    url = {http://www.nature.com/articles/sdata201785},
    doi = {10.1038/sdata.2017.85},
    urldate = {2017-07-05},
    journal = {Scientific {D}ata},
    author = {Ricci, Francesco and Chen, Wei and Aydemir, Umut and Snyder, G. Jeffrey and Rignanese, G.-M. and Jain, Anubhav and Hautier, Geoffroy},
    month = jul,
    year = {2017},
    pages = {170085}
    }
  • [PDF] [DOI] A. Miglio, C. P. Heinrich, W. Tremel, G. Hautier, and W. G. Zeier, “Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites,” Advanced Science, p. 1700080, 2017.
    [Bibtex]
    @article{miglio2017,
    title = {Local {Bonding} {Influence} on the {Band} {Edge} and {Band} {Gap} {Formation} in {Quaternary} {Chalcopyrites}},
    issn = {21983844},
    url = {http://doi.wiley.com/10.1002/advs.201700080},
    doi = {10.1002/advs.201700080},
    language = {en},
    urldate = {2017-07-05},
    journal = {Advanced {S}cience},
    author = {Miglio, Anna and Heinrich, Christophe P. and Tremel, Wolfgang and Hautier, Geoffroy and Zeier, Wolfgang G.},
    month = may,
    year = {2017},
    pages = {1700080}
    }
  • [PDF] [DOI] V. Ha, F. Ricci, G. -M. Rignanese, and G. Hautier, “Structural design principles for low hole effective mass s-orbital-based p-type oxides,” J. Mater. Chem. C, p. -, 2017.
    [Bibtex]
    @article{ha2017,
    author ="Ha, Viet-Anh and Ricci, Francesco and Rignanese, G.-M. and Hautier, Geoffroy",
    title ="Structural design principles for low hole effective mass s-orbital-based p-type oxides",
    journal ="J. {M}ater. {C}hem. {C}",
    year ="2017",
    pages ="-",
    publisher ="The {R}oyal {S}ociety of {C}hemistry",
    doi ="10.1039/C7TC00528H",
    url ="http://dx.doi.org/10.1039/C7TC00528H",
    }
  • [PDF] [DOI] A. Faghaninia, G. Yu, U. Aydemir, M. Wood, W. Chen, G. -M. Rignanese, J. G. Snyder, G. Hautier, and A. Jain, “A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions,” Phys. Chem. Chem. Phys., 2017.
    [Bibtex]
    @article{faghaninia2017,
    title = {{A computational assessment of the electronic{,} thermoelectric{,} and defect properties of bournonite (CuPbSbS3) and related substitutions}},
    url = {http://dx.doi.org/10.1039/C7CP00437K},
    doi = {10.1039/C7CP00437K},
    language = {en},
    journal = {Phys. {C}hem. {C}hem. {P}hys.},
    author = {Faghaninia, Alireza and Yu, Guodong and Aydemir, Umut and Wood, Max and Chen, Wei and Rignanese, G.-M. and Snyder, G. Jeffrey and Hautier, Geoffroy and Jain, Anubhav},
    month = feb,
    year = {2017}
    }
  • [PDF] [DOI] Z. M. Gibbs, F. Ricci, G. Li, H. Zhu, K. Persson, G. Ceder, G. Hautier, A. Jain, and J. G. Snyder, “Effective mass and Fermi surface complexity factor from ab initio band structure calculations,” Npj Computational Materials, vol. 3, iss. 1, 2017.
    [Bibtex]
    @article{gibbs2017,
    title = {{Effective mass and {Fermi} surface complexity factor from ab initio band structure calculations}},
    volume = {3},
    issn = {2057-3960},
    url = {http://www.nature.com/articles/s41524-017-0013-3},
    doi = {10.1038/s41524-017-0013-3},
    language = {en},
    number = {1},
    urldate = {2017-03-03},
    journal = {npj {C}omputational {M}aterials},
    author = {Gibbs, Zachary M. and Ricci, Francesco and Li, Guodong and Zhu, Hong and Persson, Kristin and Ceder, Gerbrand and Hautier, Geoffroy and Jain, Anubhav and Snyder, G. Jeffrey},
    month = feb,
    year = {2017}
    }
  • [PDF] [DOI] D. Kuo, J. K. Kawasaki, J. N. Nelson, J. Kloppenburg, G. Hautier, K. M. Shen, D. G. Schlom, and J. Suntivich, “Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO2(110),” Journal of the American Chemical Society, 2017.
    [Bibtex]
    @article{kuo2017,
    title = {Influence of {Surface} {Adsorption} on the {Oxygen} {Evolution} {Reaction} on {IrO}2(110)},
    issn = {0002-7863},
    url = {http://dx.doi.org/10.1021/jacs.6b11932},
    doi = {10.1021/jacs.6b11932},
    urldate = {2017-03-02},
    journal = {Journal of the {A}merican {C}hemical {S}ociety},
    author = {Kuo, Ding-Yuan and Kawasaki, Jason K. and Nelson, Jocienne N. and Kloppenburg, Jan and Hautier, Geoffroy and Shen, Kyle M. and Schlom, Darrell G. and Suntivich, Jin},
    month = feb,
    year = {2017},
    }
  • [PDF] [DOI] J. B. Varley, A. Miglio, V. Ha, M. J. van Setten, G. -M. Rignanese, and G. Hautier, “High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide,” Chemistry of Materials, 2017.
    [Bibtex]
    @article{varley2017,
    title = {High-{Throughput} {Design} of {Non}-oxide p-{Type} {Transparent} {Conducting} {Materials}: {Data} {Mining}, {Search} {Strategy}, and {Identification} of {Boron} {Phosphide}},
    issn = {0897-4756},
    url = {http://dx.doi.org/10.1021/acs.chemmater.6b04663},
    doi = {10.1021/acs.chemmater.6b04663},
    urldate = {2017-01-26},
    journal = {Chemistry of {M}aterials},
    author = {Varley, Joel B. and Miglio, Anna and Ha, Viet-Anh and van Setten, Michiel J. and Rignanese, G.-M. and Hautier, Geoffroy},
    month = jan,
    year = {2017},
    }

2016

  • [PDF] [DOI] W. Sun, S. T. Dacek, S. P. Ong, G. Hautier, A. Jain, W. D. Richards, A. C. Gamst, K. A. Persson, and G. Ceder, “The thermodynamic scale of inorganic crystalline metastability,” Science Advances, vol. 2, iss. 11, 2016.
    [Bibtex]
    @article {sun2016,
    author = {Sun, Wenhao and Dacek, Stephen T. and Ong, Shyue Ping and Hautier, Geoffroy and Jain, Anubhav and Richards, William D. and Gamst, Anthony C. and Persson, Kristin A. and Ceder, Gerbrand},
    title = {The thermodynamic scale of inorganic crystalline metastability},
    volume = {2},
    number = {11},
    year = {2016},
    doi = {10.1126/sciadv.1600225},
    publisher = {American Association for the Advancement of Science},
    URL = {http://advances.sciencemag.org/content/2/11/e1600225},
    eprint = {http://advances.sciencemag.org/content/2/11/e1600225.full.pdf},
    journal = {Science {A}dvances}
    }
  • [PDF] [DOI] A. Jain, G. Hautier, S. P. Ong, and K. Persson, “New opportunities for materials informatics: resources and data mining techniques for uncovering hidden relationships,” Journal of Materials Research, vol. 31, p. 977–994, 2016.
    [Bibtex]
    @article{Jain2016,
    author = {Jain,Anubhav and Hautier,Geoffroy and Ong,Shyue Ping and Persson,Kristin},
    title = {New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships},
    journal = {Journal of {M}aterials {R}esearch},
    volume = {31},
    issue = {08},
    month = {4},
    year = {2016},
    issn = {2044-5326},
    pages = {977--994},
    numpages = {18},
    doi = {10.1557/jmr.2016.80},
    URL = {http://journals.cambridge.org/article_S0884291416000807},
    }
  • [PDF] [DOI] W. G. Zeier, J. Schmitt, G. Hautier, U. Aydemir, Z. M. Gibbs, C. Felser, and J. G. Snyder, “Engineering half-Heusler thermoelectric materials using Zintl chemistry,” Nature Reviews Materials, p. 16032, 2016.
    [Bibtex]
    @article{zeier2016a,
    title = {Engineering half-{Heusler} thermoelectric materials using {Zintl} chemistry},
    issn = {2058-8437},
    url = {http://www.nature.com/articles/natrevmats201632},
    doi = {10.1038/natrevmats.2016.32},
    urldate = {2016-05-25},
    journal = {Nature {R}eviews {M}aterials},
    author = {Zeier, Wolfgang G. and Schmitt, Jennifer and Hautier, Geoffroy and Aydemir, Umut and Gibbs, Zachary M. and Felser, Claudia and Snyder, G. Jeffrey},
    month = may,
    year = {2016},
    pages = {16032}
    }
  • [PDF] [DOI] V. Ha, D. Waroquiers, G. -M. Rignanese, and G. Hautier, “Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study,” Applied Physics Letters, vol. 108, iss. 20, 2016.
    [Bibtex]
    @article{ha2016,
    author = {Ha, Viet-Anh and Waroquiers, David and Rignanese, G.-M. and Hautier, Geoffroy},
    title = {{Influence of the "second gap" on the transparency of transparent conducting oxides: An ab initio study}},
    journal = {Applied {P}hysics {L}etters},
    year = {2016},
    volume = {108},
    number = {20},
    eid = 201902,
    pages = "",
    url = {http://scitation.aip.org/content/aip/journal/apl/108/20/10.1063/1.4950803},
    doi = {http://dx.doi.org/10.1063/1.4950803}
    }
  • [PDF] [DOI] W. G. Zeier, A. Zevalkink, Z. M. Gibbs, G. Hautier, M. G. Kanatzidis, and J. G. Snyder, “Thinking like a chemist: intuition in thermoelectric materials,” Angewandte Chemie International Edition, p. n/a–n/a, 2016.
    [Bibtex]
    @article {Zeier2016,
    author = {Zeier, Wolfgang G. and Zevalkink, Alex and Gibbs, Zachary M. and Hautier, Geoffroy and Kanatzidis, Mercouri G. and Snyder, G. Jeffrey},
    title = {Thinking Like a Chemist: Intuition in Thermoelectric Materials},
    journal = {Angewandte {C}hemie {I}nternational {E}dition},
    issn = {1521-3773},
    url = {http://dx.doi.org/10.1002/anie.201508381},
    doi = {10.1002/anie.201508381},
    pages = {n/a--n/a},
    keywords = {band convergence, electronic structures, thermal conductivity, thermoelectrics},
    year = {2016},
    }
  • [PDF] [DOI] W. Chen, J. Pohls, G. Hautier, D. Broberg, S. Bajaj, U. Aydemir, Z. M. Gibbs, H. Zhu, M. Asta, J. G. Snyder, B. Meredig, M. A. White, K. Persson, and A. Jain, “Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment,” J. Mater. Chem. C, p. -, 2016.
    [Bibtex]
    @article{Chen2016,
    author = {Chen, Wei and Pohls, Jan-Hendrik and Hautier, Geoffroy and Broberg, Danny and Bajaj, Saurabh and Aydemir, Umut and Gibbs, Zachary M. and Zhu, Hong and Asta, Mark and Snyder, G. Jeffrey and Meredig, Bryce and White, Mary Anne and Persson, Kristin and Jain, Anubhav},
    title = {{Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment}},
    journal = {{J. {M}ater. {C}hem. {C}}},
    year = {2016},
    pages = {-},
    publisher = {{The {R}oyal {S}ociety of {C}hemistry}},
    doi = {10.1039/C5TC04339E},
    url = {http://dx.doi.org/10.1039/C5TC04339E}}
  • [PDF] [DOI] I. Petousis, W. Chen, G. Hautier, T. Graf, T. D. Schladt, K. A. Persson, and F. B. Prinz, “Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index,” Phys. Rev. B, vol. 93, p. 115151, 2016.
    [Bibtex]
    @article{Petousis2016,
    title = {{Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index}},
    author = {Petousis, Ioannis and Chen, Wei and Hautier, Geoffroy and Graf, Tanja and Schladt, Thomas D. and Persson, Kristin A. and Prinz, Fritz B.},
    journal = {{Phys. Rev. B}},
    volume = {93},
    issue = {11},
    pages = {115151},
    numpages = {8},
    year = {2016},
    month = {Mar},
    publisher = {{American {P}hysical {S}ociety}},
    doi = {10.1103/PhysRevB.93.115151},
    url = {http://link.aps.org/doi/10.1103/PhysRevB.93.115151}
    }
  • [PDF] [DOI] R. Tang, Y. Nie, J. Kawasaki, D. Kuo, G. Petretto, G. Hautier, G. -M. Rignanese, K. Shen, D. Schlom, and J. Suntivich, “Oxygen Evolution Reaction Electrocatalysis on SrIrO3 epitaxially grown using Molecular Beam Epitaxy,” J. Mater. Chem. A, p. -, 2016.
    [Bibtex]
    @article{Tang2016,
    author ={Tang, Runbang and Nie, Yuefeng and Kawasaki, Jason and Kuo, Ding-Yuan and Petretto, Guido and Hautier, Geoffroy and Rignanese, G.-M. and Shen, Kyle and Schlom, Darrell and Suntivich, Jin},
    title ={{Oxygen Evolution Reaction Electrocatalysis on SrIrO3 epitaxially grown using Molecular Beam Epitaxy}},
    journal ={{J. Mater. Chem. A}},
    year ={2016},
    pages ={-},
    publisher ={The {R}oyal {S}ociety of {C}hemistry},
    doi ={10.1039/C5TA09530A},
    url ={http://dx.doi.org/10.1039/C5TA09530A},
    }
  • [PDF] [DOI] U. Aydemir, J. Pohls, H. Zhu, G. Hautier, S. Bajaj, Z. M. Gibbs, W. Chen, G. Li, S. Ohno, D. Broberg, S. D. Kang, M. Asta, G. Ceder, M. A. White, K. Persson, A. Jain, and J. G. Snyder, “YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure,” J. Mater. Chem. A, vol. 4, pp. 2461-2472, 2016.
    [Bibtex]
    @Article{Aydemir2016,
    author ={Aydemir, Umut and Pohls, Jan-Hendrik and Zhu, Hong and Hautier, Geoffroy and Bajaj, Saurabh and Gibbs, Zachary M. and Chen, Wei and Li, Guodong and Ohno, Saneyuki and Broberg, Danny and Kang, Stephen Dongmin and Asta, Mark and Ceder, Gerbrand and White, Mary Anne and Persson, Kristin and Jain, Anubhav and Snyder, G. Jeffrey},
    title ={{YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure}},
    journal ={{J. Mater. Chem. A}},
    year ={2016},
    volume ={4},
    issue ={7},
    pages ={2461-2472},
    publisher ={The {R}oyal {S}ociety of {C}hemistry},
    doi ={10.1039/C5TA10330D},
    url ={http://dx.doi.org/10.1039/C5TA10330D}
    }
  • [PDF] [DOI] A. Bhatia, G. Hautier, T. Nilgianskul, A. Miglio, J. Sun, H. J. Kim, K. H. Kim, S. Chen, G. -M. Rignanese, X. Gonze, and J. Suntivich, “High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening,” Chemistry of Materials, vol. 28, iss. 1, pp. 30-34, 2016.
    [Bibtex]
    @article{Bhatia2016,
    author = {Amit Bhatia and Geoffroy Hautier and Tan Nilgianskul and Anna Miglio and Jingying Sun and Hyung Joon Kim and Kee Hoon Kim and Shuo Chen and G.-M. Rignanese and Xavier Gonze and Jin Suntivich},
    title = {{High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening}},
    journal = {{Chemistry of {M}aterials}},
    volume = {28},
    number = {1},
    pages = {30-34},
    year = {2016},
    doi = {10.1021/acs.chemmater.5b03794},
    URL = {
    http://dx.doi.org/10.1021/acs.chemmater.5b03794
    },
    eprint = {
    http://dx.doi.org/10.1021/acs.chemmater.5b03794
    }
    }

2015

  • [PDF] [DOI] N. Dardenne, X. Blase, G. Hautier, J. Charlier, and G. -M. Rignanese, “Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries,” The Journal of Physical Chemistry C, vol. 119, iss. 41, pp. 23373-23378, 2015.
    [Bibtex]
    @article{Dardenne2015,
    author = {Nicolas Dardenne and Xavier Blase and Geoffroy Hautier and Jean-Christophe Charlier and G.-M. Rignanese},
    title ={{Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries}},
    journal = {{The {J}ournal of {P}hysical {C}hemistry {C}}},
    volume = {119},
    number = {41},
    pages = {23373-23378},
    year = {2015},
    doi = {10.1021/acs.jpcc.5b07886},
    URL = {
    http://dx.doi.org/10.1021/acs.jpcc.5b07886
    },
    eprint = {
    http://dx.doi.org/10.1021/acs.jpcc.5b07886
    }
    }
  • [PDF] [DOI] H. Zhu, G. Hautier, U. Aydemir, Z. M. Gibbs, G. Li, S. Bajaj, J. Pohls, D. Broberg, W. Chen, A. Jain, M. A. White, M. Asta, J. G. Snyder, K. Persson, and G. Ceder, “Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening,” J. Mater. Chem. C, vol. 3, pp. 10554-10565, 2015.
    [Bibtex]
    @Article{zhu2015,
    author ="Zhu, Hong and Hautier, Geoffroy and Aydemir, Umut and Gibbs, Zachary M. and Li, Guodong and Bajaj, Saurabh and Pohls, Jan-Hendrik and Broberg, Danny and Chen, Wei and Jain, Anubhav and White, Mary Anne and Asta, Mark and Snyder, G. Jeffrey and Persson, Kristin and Ceder, Gerbrand",
    title ={{Computational and experimental investigation of TmAgTe2 and XYZ2 compounds{,} a new group of thermoelectric materials identified by first-principles high-throughput screening}},
    journal ="J. {M}ater. {C}hem. {C}",
    year ="2015",
    volume ="3",
    issue ="40",
    pages ="10554-10565",
    publisher ="The {R}oyal {S}ociety of {C}hemistry",
    doi ="10.1039/C5TC01440A",
    url ="http://dx.doi.org/10.1039/C5TC01440A"
    }
  • [PDF] [DOI] A. Jain, S. P. Ong, W. Chen, B. Medasani, X. Qu, M. Kocher, M. Brafman, G. Petretto, G. -M. Rignanese, G. Hautier, D. Gunter, and K. A. Persson, “FireWorks: a dynamic workflow system designed for high-throughput applications,” Concurrency and Computation: Practice and Experience, vol. 27, iss. 17, p. 5037–5059, 2015.
    [Bibtex]
    @article {Jain2015,
    author = {Jain, Anubhav and Ong, Shyue Ping and Chen, Wei and Medasani, Bharat and Qu, Xiaohui and Kocher, Michael and Brafman, Miriam and Petretto, Guido and Rignanese, G.-M. and Hautier, Geoffroy and Gunter, Daniel and Persson, Kristin A.},
    title ={{FireWorks: a dynamic workflow system designed for high-throughput applications}},
    journal = {{C}oncurrency and {C}omputation: {P}ractice and {E}xperience},
    volume = {27},
    number = {17},
    issn = {1532-0634},
    url = {http://dx.doi.org/10.1002/cpe.3505},
    doi = {10.1002/cpe.3505},
    pages = {5037--5059},
    keywords = {scientific workflows, high-throughput computing, fault-tolerant computing},
    year = {2015},
    note = {CPE-14-0307.R2},
    }
  • [PDF] [DOI] D. I. Bilc, G. Hautier, D. Waroquiers, G. -M. Rignanese, and P. Ghosez, “Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States,” Phys. Rev. Lett., vol. 114, iss. April, p. 1–7, 2015.
    [Bibtex]
    @article{Bilc2015,
    archivePrefix = {arXiv},
    arxivId = {arXiv:1405.4685v1},
    author = {Bilc, Daniel I and Hautier, Geoffroy and Waroquiers, David and Rignanese, G.-M. and Ghosez, Philippe},
    doi = {10.1103/PhysRevLett.114.136601},
    eprint = {arXiv:1405.4685v1},
    file = {:home/geoffroy/publications/mine/PhysRevLett.114.pdf:pdf},
    issn = {0031-9007},
    journal = {{Phys. Rev. Lett.}},
    number = {April},
    pages = {1--7},
    title = {{Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States}},
    url = {http://link.aps.org/doi/10.1103/PhysRevLett.114.136601},
    volume = {114},
    year = {2015}
    }
  • [PDF] [DOI] A. Jain, G. Hautier, S. P. Ong, S. Dacek, and G. Ceder, “Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study.,” Phys. Chem. Chem. Phys., 2015.
    [Bibtex]
    @article{Jain2015a,
    author = {Jain, Anubhav and Hautier, Geoffroy and Ong, Shyue Ping and Dacek, Stephen and Ceder, Gerbrand},
    doi = {10.1039/c5cp00250h},
    file = {:home/geoffroy/publications/mine/C5CP00250H.pdf:pdf},
    issn = {1463-9084},
    journal = {{Phys. Chem. Chem. Phys.}},
    month = jan,
    pmid = {25636088},
    publisher = {Royal Society of Chemistry},
    title = {{Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study.}},
    url = {http://dx.doi.org/10.1039/C5CP00250H http://www.ncbi.nlm.nih.gov/pubmed/25636088},
    year = {2015}
    }

2014

  • [PDF] [DOI] R. Armiento, B. Kozinsky, G. Hautier, M. Fornari, and G. Ceder, “High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability,” Phys. Rev. B, vol. 89, iss. 13, p. 134103, 2014.
    [Bibtex]
    @article{Armiento2014,
    author = {Armiento, R. and Kozinsky, B. and Hautier, G. and Fornari, M. and Ceder, G.},
    doi = {10.1103/PhysRevB.89.134103},
    file = {:home/geoffroy/publications/mine/PhysRevB.89.134103.pdf:pdf},
    issn = {1098-0121},
    journal = {{Phys. Rev. B}},
    month = apr,
    number = {13},
    pages = {134103},
    title = {{High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability}},
    url = {http://link.aps.org/doi/10.1103/PhysRevB.89.134103},
    volume = {89},
    year = {2014}
    }
  • [PDF] [DOI] G. Hautier, A. Miglio, D. Waroquiers, G. -M. Rignanese, and X. Gonze, “How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis,” Chem. Mater., 2014.
    [Bibtex]
    @article{Hautier2014,
    author = {Hautier, Geoffroy and Miglio, Anna and Waroquiers, David and Rignanese, G.-M. and Gonze, Xavier},
    doi = {10.1021/cm404079a},
    file = {:home/geoffroy/publications/mine/cm404079a.pdf:pdf},
    issn = {0897-4756},
    journal = {{Chem. Mater.}},
    keywords = {TCOs},
    mendeley-tags = {TCOs},
    month = oct,
    title = {{How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis}},
    url = {http://pubs.acs.org/doi/abs/10.1021/cm404079a},
    year = {2014}
    }
  • [PDF] [DOI] L. He, F. Liu, G. Hautier, M. J. T. Oliveira, M. L. a. Marques, F. D. Vila, J. J. Rehr, G. -M. Rignanese, and A. Zhou, “Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations,” Phys. Rev. B, vol. 89, iss. 6, p. 64305, 2014.
    [Bibtex]
    @article{He2014,
    author = {He, Lianhua and Liu, Fang and Hautier, Geoffroy and Oliveira, Micael J. T. and Marques, Miguel a. L. and Vila, Fernando D. and Rehr, J. J. and Rignanese, G.-M. and Zhou, Aihui},
    doi = {10.1103/PhysRevB.89.064305},
    file = {:home/geoffroy/publications/mine/PhysRevB.89.064305.pdf:pdf},
    journal = {{Phys. Rev. B}},
    month = feb,
    number = {6},
    pages = {064305},
    title = {{Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations}},
    url = {http://link.aps.org/doi/10.1103/PhysRevB.89.064305},
    volume = {89},
    year = {2014}
    }
  • [PDF] [DOI] J. Lee, A. Urban, X. Li, D. Su, G. Hautier, and G. Ceder, “Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries.,” Science, iss. January, p. 1–6, 2014.
    [Bibtex]
    @article{Lee2014,
    author = {Lee, Jinhyuk and Urban, Alexander and Li, Xin and Su, Dong and Hautier, Geoffroy and Ceder, Gerbrand},
    doi = {10.1126/science.1246432},
    file = {:home/geoffroy/publications/mine/Science-2014-Lee-519-22.pdf:pdf},
    issn = {1095-9203},
    journal = {{Science}},
    month = jan,
    number = {January},
    pages = {1--6},
    title = {{Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries.}},
    url = {http://www.ncbi.nlm.nih.gov/pubmed/24407480},
    year = {2014}
    }
  • [PDF] [DOI] A. Miglio, R. Saniz, D. Waroquiers, M. Stankovski, M. Giantomassi, G. Hautier, G. -M. Rignanese, and X. Gonze, “Computed electronic and optical properties of SnO2 under compressive stress,” Opt. Mater., vol. 38, p. 161–166, 2014.
    [Bibtex]
    @article{Miglio2014,
    author = {Miglio, A and Saniz, R and Waroquiers, D and Stankovski, M and Giantomassi, M and Hautier, G and Rignanese, G.-M. and Gonze, X},
    doi = {10.1016/j.optmat.2014.10.017},
    file = {:home/geoffroy/publications/mine/1-s2.0-S0925346714004753-main(1).pdf:pdf},
    issn = {09253467},
    journal = {{Opt. Mater.}},
    month = dec,
    pages = {161--166},
    publisher = {Elsevier B.V.},
    title = {{Computed electronic and optical properties of SnO2 under compressive stress}},
    url = {http://dx.doi.org/10.1016/j.optmat.2014.10.017 http://linkinghub.elsevier.com/retrieve/pii/S0925346714004753},
    volume = {38},
    year = {2014}
    }
  • [PDF] [DOI] J. B. Varley, V. Lordi, A. Miglio, and G. Hautier, “Electronic structure and defect properties of B 6 O from hybrid functional and many-body perturbation theory calculations : A possible ambipolar transparent conductor,” Phys. Rev. B, vol. 90, p. 45205, 2014.
    [Bibtex]
    @article{Varley2014,
    author = {Varley, J B and Lordi, V and Miglio, A. and Hautier, G.},
    doi = {10.1103/PhysRevB.90.045205},
    file = {:home/geoffroy/publications/mine/PhysRevB.90.pdf:pdf},
    journal = {{Phys. Rev. B}},
    keywords = {TCOs},
    mendeley-tags = {TCOs},
    pages = {045205},
    title = {{Electronic structure and defect properties of B 6 O from hybrid functional and many-body perturbation theory calculations : A possible ambipolar transparent conductor}},
    volume = {90},
    year = {2014}
    }

2013

  • [PDF] [DOI] H. Chen, Q. Hao, O. Zivkovic, G. Hautier, L. Du, Y. Tang, Y. Hu, X. Ma, C. P. Grey, and G. Ceder, “Sidorenkite (Na 3 MnPO 4 CO 3 ): A New Intercalation Cathode Material for Na-Ion Batteries,” Chem. Mater., vol. 25, iss. 14, p. 2777–2786, 2013.
    [Bibtex]
    @article{Chen2013,
    author = {Chen, Hailong and Hao, Qing and Zivkovic, Olivera and Hautier, Geoffroy and Du, Lin-shu and Tang, Yuanzhi and Hu, Yan-yan and Ma, Xiaohua and Grey, Clare P and Ceder, Gerbrand},
    doi = {10.1021/cm400805q},
    file = {:home/geoffroy/publications/mine/Chen_sidorenkite_intercalation_cathode_Na_ion_2013.pdf:pdf},
    issn = {0897-4756},
    journal = {{Chem. Mater.}},
    keywords = {23 na nmr,batteries,carbonophosphates,cathode,intercalation,mas nmr,na-ion batteries,phosphocarbonates},
    month = jul,
    number = {14},
    pages = {2777--2786},
    title = {{Sidorenkite (Na 3 MnPO 4 CO 3 ): A New Intercalation Cathode Material for Na-Ion Batteries}},
    url = {http://pubs.acs.org/doi/abs/10.1021/cm400805q},
    volume = {25},
    year = {2013}
    }
  • [PDF] [DOI] V. L. Chevrier, G. Hautier, S. P. Ong, R. E. Doe, and G. Ceder, “First-principles study of iron oxyfluorides and lithiation of FeOF,” Phys. Rev. B, vol. 87, iss. 9, p. 94118, 2013.
    [Bibtex]
    @article{Chevrier2013,
    author = {Chevrier, Vincent L. and Hautier, Geoffroy and Ong, Shyue Ping and Doe, Robert E. and Ceder, Gerbrand},
    doi = {10.1103/PhysRevB.87.094118},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Chevrier et al. - 2013 - First-principles study of iron oxyfluorides and lithiation of FeOF.pdf:pdf},
    issn = {1098-0121},
    journal = {{Phys. Rev. B}},
    month = mar,
    number = {9},
    pages = {094118},
    title = {{First-principles study of iron oxyfluorides and lithiation of FeOF}},
    url = {http://link.aps.org/doi/10.1103/PhysRevB.87.094118},
    volume = {87},
    year = {2013}
    }
  • [PDF] [DOI] G. Hautier, A. Jain, T. Mueller, C. Moore, S. P. Ong, and G. Ceder, “Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals,” Chem. Mater., vol. 25, iss. 10, p. 2064–2074, 2013.
    [Bibtex]
    @article{Hautier2013,
    author = {Hautier, Geoffroy and Jain, Anubhav and Mueller, Tim and Moore, Charles and Ong, Shyue Ping and Ceder, Gerbrand},
    doi = {10.1021/cm400199j},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Hautier et al. - 2013 - Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals(2).pdf:pdf},
    issn = {0897-4756},
    journal = {{Chem. Mater.}},
    month = may,
    number = {10},
    pages = {2064--2074},
    title = {{Designing Multielectron Lithium-Ion Phosphate Cathodes by Mixing Transition Metals}},
    url = {http://pubs.acs.org/doi/abs/10.1021/cm400199j},
    volume = {25},
    year = {2013}
    }
  • [PDF] [DOI] G. Hautier, A. Miglio, G. Ceder, G. -M. Rignanese, and X. Gonze, “Identification and design principles of low hole effective mass p-type transparent conducting oxides.,” Nat. Commun., vol. 4, p. 2292, 2013.
    [Bibtex]
    @article{Hautier2013a,
    author = {Hautier, Geoffroy and Miglio, Anna and Ceder, Gerbrand and Rignanese, G.-M. and Gonze, Xavier},
    doi = {10.1038/ncomms3292},
    file = {:home/geoffroy/publications/mine/ncomms3292.pdf:pdf},
    issn = {2041-1723},
    journal = {{Nat. Commun.}},
    month = aug,
    pages = {2292},
    publisher = {Nature Publishing Group},
    title = {{Identification and design principles of low hole effective mass p-type transparent conducting oxides.}},
    url = {http://www.ncbi.nlm.nih.gov/pubmed/23939205 http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=3753546&tool=pmcentrez&rendertype=abstract},
    volume = {4},
    year = {2013}
    }
  • [PDF] [DOI] A. Jain, I. E. Castelli, G. Hautier, D. H. Bailey, and K. W. Jacobsen, “Performance of genetic algorithms in search for water splitting perovskites,” J. Mater. Sci., vol. 48, iss. 19, p. 6519–6534, 2013.
    [Bibtex]
    @article{Jain2013,
    author = {Jain, Anubhav and Castelli, Ivano E. and Hautier, Geoffroy and Bailey, David H. and Jacobsen, Karsten W.},
    doi = {10.1007/s10853-013-7448-9},
    file = {:home/geoffroy/publications/mine/Jain_water_splitting_GA_J_Mater_Sci_2013.pdf:pdf},
    issn = {0022-2461},
    journal = {{J. Mater. Sci.}},
    month = may,
    number = {19},
    pages = {6519--6534},
    title = {{Performance of genetic algorithms in search for water splitting perovskites}},
    url = {http://link.springer.com/10.1007/s10853-013-7448-9},
    volume = {48},
    year = {2013}
    }
  • [PDF] [DOI] A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. a. Persson, “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Mater., vol. 1, iss. 1, p. 11002, 2013.
    [Bibtex]
    @article{Jain2013a,
    author = {Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin a.},
    doi = {10.1063/1.4812323},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Jain et al. - 2013 - Commentary The Materials Project A materials genome approach to accelerating materials innovation(4).pdf:pdf},
    issn = {2166532X},
    journal = {{APL Mater.}},
    number = {1},
    pages = {011002},
    title = {{Commentary: The Materials Project: A materials genome approach to accelerating materials innovation}},
    url = {http://link.aip.org/link/AMPADS/v1/i1/p011002/s1&Agg=doi},
    volume = {1},
    year = {2013}
    }
  • [PDF] [DOI] X. Ma, G. Hautier, A. Jain, R. Doe, and G. Ceder, “Improved Capacity Retention for LiVO2 by Cr Substitution,” J. Electrochem. Soc., vol. 160, iss. 2, p. A279–A284, 2013.
    [Bibtex]
    @article{Ma2013,
    author = {Ma, X. and Hautier, G. and Jain, A. and Doe, R. and Ceder, G.},
    doi = {10.1149/2.046302jes},
    file = {:home/geoffroy/publications/mine/J. Electrochem. Soc.-2013-Ma-A279-84.pdf:pdf},
    journal = {{J. Electrochem. Soc.}},
    keywords = {battery},
    mendeley-tags = {battery},
    month = dec,
    number = {2},
    pages = {A279--A284},
    title = {{Improved Capacity Retention for LiVO2 by Cr Substitution}},
    url = {http://jes.ecsdl.org/cgi/doi/10.1149/2.046302jes},
    volume = {160},
    year = {2013}
    }
  • [PDF] [DOI] S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, and G. Ceder, “Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis,” Comput. Mater. Sci., vol. 68, p. 314–319, 2013.
    [Bibtex]
    @article{Ong2013,
    author = {Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L. and Persson, Kristin A. and Ceder, Gerbrand},
    doi = {10.1016/j.commatsci.2012.10.028},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Ong et al. - 2013 - Python Materials Genomics (pymatgen) A robust, open-source python library for materials analysis(4).pdf:pdf},
    issn = {09270256},
    journal = {{Comput. Mater. Sci.}},
    month = feb,
    pages = {314--319},
    publisher = {Elsevier B.V.},
    title = {{Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis}},
    url = {http://linkinghub.elsevier.com/retrieve/pii/S0927025612006295},
    volume = {68},
    year = {2013}
    }
  • [PDF] [DOI] Y. Wu, P. Lazic, G. Hautier, K. Persson, and G. Ceder, “First principles high throughput screening of oxynitrides for water-splitting photocatalysts,” Energy Environ. Sci., vol. 6, iss. 1, p. 157, 2013.
    [Bibtex]
    @article{Wu2013,
    author = {Wu, Yabi and Lazic, Predrag and Hautier, Geoffroy and Persson, Kristin and Ceder, Gerbrand},
    doi = {10.1039/c2ee23482c},
    file = {:home/geoffroy/publications/mine/Wu_HT_oxynitrides_photocatalysis_2012.pdf:pdf},
    issn = {1754-5692},
    journal = {{Energy Environ. Sci.}},
    keywords = {high-throughput,photocatalysis},
    mendeley-tags = {high-throughput,photocatalysis},
    number = {1},
    pages = {157},
    title = {{First principles high throughput screening of oxynitrides for water-splitting photocatalysts}},
    url = {http://xlink.rsc.org/?DOI=c2ee23482c},
    volume = {6},
    year = {2013}
    }

2012

  • [PDF] [DOI] H. Chen, G. Hautier, and G. Ceder, “Synthesis, computed stability and crystal structure of a new family of inorganic compounds: Carbonophosphates.,” J. Am. Chem. Soc., vol. 134, iss. 48, p. 19619–19627, 2012.
    [Bibtex]
    @article{Chen2012b,
    author = {Chen, Hailong and Hautier, Geoffroy and Ceder, Gerbrand},
    doi = {10.1021/ja3040834},
    file = {:home/geoffroy/publications/mine/Chen_Synthesis_Computed_Stability_carbonophosphates_2012.pdf:pdf},
    issn = {1520-5126},
    journal = {{J. Am. Chem. Soc.}},
    month = oct,
    number = {48},
    pages = {19619--19627},
    pmid = {23083488},
    title = {{Synthesis, computed stability and crystal structure of a new family of inorganic compounds: Carbonophosphates.}},
    url = {http://www.ncbi.nlm.nih.gov/pubmed/23083488},
    volume = {134},
    year = {2012}
    }
  • [PDF] [DOI] H. Chen, G. Hautier, A. Jain, C. Moore, B. Kang, R. Doe, L. Wu, Y. Zhu, Y. Tang, and G. Ceder, “Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally,” Chem. Mater., vol. 24, iss. 11, p. 2009–2016, 2012.
    [Bibtex]
    @article{Chen2012a,
    author = {Chen, Hailong and Hautier, Geoffroy and Jain, Anubhav and Moore, Charles and Kang, Byoungwoo and Doe, Robert and Wu, Lijun and Zhu, Yimei and Tang, Yuanzhi and Ceder, Gerbrand},
    doi = {10.1021/cm203243x},
    file = {:home/geoffroy/publications/mine/Chen_Carbonophosphates_cathode_Identified_Computationally_Chem_mater_2012.pdf:pdf},
    journal = {{Chem. Mater.}},
    month = jun,
    number = {11},
    pages = {2009--2016},
    title = {{Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally}},
    url = {http://pubs.acs.org/doi/abs/10.1021/cm203243x},
    volume = {24},
    year = {2012}
    }
  • [PDF] [DOI] G. Hautier, A. Jain, and S. P. Ong, “From the computer to the laboratory: materials discovery and design using first-principles calculations,” J. Mater. Sci., vol. 47, iss. 21, p. 7317–7340, 2012.
    [Bibtex]
    @article{Hautier2012,
    author = {Hautier, Geoffroy and Jain, Anubhav and Ong, Shyue Ping},
    doi = {10.1007/s10853-012-6424-0},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Hautier, Jain, Ong - 2012 - From the computer to the laboratory materials discovery and design using first-principles calculations(2).pdf:pdf},
    issn = {0022-2461},
    journal = {{J. Mater. Sci.}},
    month = may,
    number = {21},
    pages = {7317--7340},
    title = {{From the computer to the laboratory: materials discovery and design using first-principles calculations}},
    url = {http://www.springerlink.com/index/6Q244H756142563T.pdf http://www.springerlink.com/index/10.1007/s10853-012-6424-0},
    volume = {47},
    year = {2012}
    }
  • [PDF] [DOI] G. Hautier, S. P. Ong, A. Jain, C. J. Moore, and G. Ceder, “Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability,” Phys. Rev. B, vol. 85, p. 155208, 2012.
    [Bibtex]
    @article{Hautier2011b,
    author = {Hautier, Geoffroy and Ong, Shyue Ping and Jain, Anubhav and Moore, Charles J. and Ceder, Gerbrand},
    doi = {10.1103/PhysRevB.85.155208},
    file = {:home/geoffroy/publications/mine/Hautier_PhysRevB.85.155208.pdf:pdf},
    journal = {{Phys. Rev. B}},
    pages = {155208},
    title = {{Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability}},
    volume = {85},
    year = {2012}
    }
  • [PDF] A. Jain, G. Hautier, C. J. Moore, B. Kang, J. Lee, H. Chen, N. Twu, and G. Ceder, “A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries,” J. Electrochem. Soc., vol. 159, iss. 5, p. A622–A633, 2012.
    [Bibtex]
    @article{Jain2012,
    author = {Jain, Anubhav and Hautier, Geoffroy and Moore, Charles J. and Kang, Byoungwoo and Lee, Jinhyuk and Chen, Hailong and Twu, Nancy and Ceder, Gerbrand},
    file = {:home/geoffroy/publications/mine/Jain_Li9M3(P2O7)3(PO4)2_cathodes_JECS_2012.pdf:pdf},
    journal = {{J. Electrochem. Soc.}},
    keywords = {DFT,battery,crystal structure prediction,phosphates},
    mendeley-tags = {DFT,battery,crystal structure prediction,phosphates},
    number = {5},
    pages = {A622--A633},
    title = {{A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries}},
    volume = {159},
    year = {2012}
    }

2011

  • [PDF] G. Ceder, G. Hautier, A. Jain, and S. P. Ong, “Recharging lithium battery research with first-principles methods,” MRS Bull., vol. 36, iss. 3, p. 185–191, 2011.
    [Bibtex]
    @article{Ceder2011,
    author = {Ceder, Gerbrand and Hautier, Geoffroy and Jain, Anubhav and Ong, Shyue Ping},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Ceder et al. - 2011 - Recharging lithium battery research with first-principles methods(4).pdf:pdf},
    journal = {{MRS Bull.}},
    number = {3},
    pages = {185--191},
    title = {{Recharging lithium battery research with first-principles methods}},
    volume = {36},
    year = {2011}
    }
  • [PDF] [DOI] G. Hautier, C. Fischer, V. Ehrlacher, A. Jain, and G. Ceder, “Data Mined Ionic Substitutions for the Discovery of New Compounds,” Inorg. Chem., vol. 50, iss. 2, p. 656–663, 2011.
    [Bibtex]
    @article{Hautier2010a,
    author = {Hautier, Geoffroy and Fischer, Chris and Ehrlacher, Virginie and Jain, Anubhav and Ceder, Gerbrand},
    doi = {10.1021/ic102031h},
    file = {:home/geoffroy/publications/mine/hautier_data_mined_ionic_substitutions_discovery_new_compounds_inorg_chem_2010.pdf:pdf},
    issn = {0020-1669},
    journal = {{Inorg. Chem.}},
    keywords = {crystal structure prediction},
    mendeley-tags = {crystal structure prediction},
    month = dec,
    number = {2},
    pages = {656--663},
    title = {{Data Mined Ionic Substitutions for the Discovery of New Compounds}},
    url = {http://pubs.acs.org/doi/abs/10.1021/ic102031h},
    volume = {50},
    year = {2011}
    }
  • [PDF] [DOI] G. Hautier, A. Jain, H. Chen, C. Moore, S. P. Ong, and G. Ceder, “Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations,” J. Mater. Chem., vol. 21, p. 17147–17153, 2011.
    [Bibtex]
    @article{Hautier2011a,
    author = {Hautier, Geoffroy and Jain, Anubhav and Chen, Hailong and Moore, Charles and Ong, Shyue Ping and Ceder, Gerbrand},
    doi = {10.1039/c1jm12216a},
    file = {:home/geoffroy/publications/mine/Hautier_novel_mixed_polyanion_cathodes_by_HT_J_Mater_Chem_2011.pdf:pdf},
    issn = {0959-9428},
    journal = {{J. Mater. Chem.}},
    pages = {17147--17153},
    title = {{Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations}},
    url = {http://xlink.rsc.org/?DOI=c1jm12216a},
    volume = {21},
    year = {2011}
    }
  • [PDF] [DOI] G. Hautier, A. Jain, S. P. Ong, B. Kang, C. Moore, R. Doe, and G. Ceder, “Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations,” Chem. Mater., vol. 23, p. 3945–3508, 2011.
    [Bibtex]
    @article{Hautier2011,
    author = {Hautier, Geoffroy and Jain, Anubhav and Ong, Shyue Ping and Kang, Byoungwoo and Moore, Charles and Doe, Robert and Ceder, Gerbrand},
    doi = {10.1021/cm200949v},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Hautier et al. - 2011 - Phosphates as Lithium-Ion Battery Cathodes An Evaluation Based on High-Throughput ab Initio Calculations(3).pdf:pdf},
    issn = {0897-4756},
    journal = {{Chem. Mater.}},
    keywords = {DFT,ab initio,battery,high-throughput,phosphates,thermal stability},
    mendeley-tags = {DFT,ab initio,battery,high-throughput,phosphates,thermal stability},
    month = jul,
    pages = {3945--3508},
    title = {{Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations}},
    url = {http://pubs.acs.org/doi/abs/10.1021/cm200949v},
    volume = {23},
    year = {2011}
    }
  • [PDF] [DOI] A. Jain, G. Hautier, C. J. Moore, S. P. Ong, C. C. Fischer, T. Mueller, K. A. Persson, and G. Ceder, “A high-throughput infrastructure for density functional theory calculations,” Comput. Mater. Sci., vol. 50, p. 2295–2310, 2011.
    [Bibtex]
    @article{Jain2011,
    author = {Jain, Anubhav and Hautier, Geoffroy and Moore, Charles J. and Ong, Shyue Ping and Fischer, Christopher Carl and Mueller, Tim and Persson, Kristin A. and Ceder, Gerbrand},
    doi = {10.1016/j.commatsci.2011.02.023},
    file = {:home/geoffroy/publications/mine/Jain-HTmethodology_comp_mater_science.pdf:pdf},
    issn = {09270256},
    journal = {{Comput. Mater. Sci.}},
    keywords = {DFT,high-throughput},
    mendeley-tags = {DFT,high-throughput},
    month = apr,
    pages = {2295--2310},
    title = {{A high-throughput infrastructure for density functional theory calculations}},
    url = {http://linkinghub.elsevier.com/retrieve/pii/S0927025611001133},
    volume = {50},
    year = {2011}
    }
  • [PDF] [DOI] A. Jain, G. Hautier, S. P. Ong, C. Moore, C. C. Fischer, and G. Ceder, “Accurate Formation Enthalpies by Mixing GGA and GGA+U Calculations,” Phys. rev. b, vol. 84, p. 45115, 2011.
    [Bibtex]
    @article{Jain2011a,
    author = {Jain, Anubhav and Hautier, Geoffroy and Ong, Shyue Ping and Moore, Charles and Fischer, Christopher C. and Ceder, Gerbrand},
    doi = {10.1103/PhysRevB.84.045115},
    file = {:home/geoffroy/publications/mine/Jain_Form_Enthalpies_GGA_GGA_U_mixing_PRB_2011.pdf:pdf},
    journal = {Phys. Rev. B},
    keywords = {+U,GGA,thermochemical data},
    mendeley-tags = {+U,GGA,thermochemical data},
    pages = {045115},
    title = {{Accurate Formation Enthalpies by Mixing GGA and GGA+U Calculations}},
    volume = {84},
    year = {2011}
    }
  • [PDF] [DOI] J. C. Kim, C. J. Moore, B. Kang, G. Hautier, A. Jain, and G. Ceder, “Synthesis and Electrochemical Properties of Monoclinic LiMnBO$_3$ as a Li Intercalation Material,” J. Electrochem. Soc., vol. 158, iss. 3, p. A309, 2011.
    [Bibtex]
    @article{Kim2011,
    author = {Kim, Jae Chul and Moore, Charles J. and Kang, Byoungwoo and Hautier, Geoffroy and Jain, Anubhav and Ceder, Gerbrand},
    doi = {10.1149/1.3536532},
    file = {:home/geoffroy/publications/mine/Kim_Synthesis_Electrochem_LiMnBO3_JECS_2011.pdf:pdf},
    issn = {00134651},
    journal = {{J. Electrochem. Soc.}},
    number = {3},
    pages = {A309},
    title = {{Synthesis and Electrochemical Properties of Monoclinic LiMnBO$_3$ as a Li Intercalation Material}},
    url = {http://link.aip.org/link/JESOAN/v158/i3/pA309/s1&Agg=doi},
    volume = {158},
    year = {2011}
    }
  • [PDF] T. Mueller, G. Hautier, A. Jain, and G. Ceder, “Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing,” Chem. Mater., vol. 23, p. 3854–3862, 2011.
    [Bibtex]
    @article{Mueller2011,
    author = {Mueller, Tim and Hautier, Geoffroy and Jain, Anubhav and Ceder, Gerbrand},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Mueller et al. - 2011 - Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing(2).pdf:pdf},
    journal = {{Chem. Mater.}},
    pages = {3854--3862},
    title = {{Evaluation of tavorite-structured cathode materials for lithium-ion batteries using high-throughput computing}},
    volume = {23},
    year = {2011}
    }
  • [PDF] [DOI] S. P. Ong, V. L. Chevrier, G. Hautier, A. Jain, C. Moore, S. Kim, X. Ma, and G. Ceder, “Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials,” Energy Environ. Sci., vol. 4, iss. 9, p. 3680, 2011.
    [Bibtex]
    @article{Ong2011,
    author = {Ong, Shyue Ping and Chevrier, Vincent L and Hautier, Geoffroy and Jain, Anubhav and Moore, Charles and Kim, Sangtae and Ma, Xiaohua and Ceder, Gerbrand},
    doi = {10.1039/c1ee01782a},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Ong et al. - 2011 - Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials(2).pdf:pdf},
    issn = {1754-5692},
    journal = {{Energy Environ. Sci.}},
    keywords = {DFT,battery,sodium},
    mendeley-tags = {DFT,battery,sodium},
    number = {9},
    pages = {3680},
    title = {{Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials}},
    url = {http://xlink.rsc.org/?DOI=c1ee01782a},
    volume = {4},
    year = {2011}
    }
  • [PDF] [DOI] H. Zhou, S. Upreti, N. A. Chernova, G. Hautier, G. Ceder, and S. M. Whittingham, “Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries,” Chem. Mater., vol. 23, iss. 2, p. 293–300, 2011.
    [Bibtex]
    @article{Zhou2010,
    author = {Zhou, Hui and Upreti, Shailesh and Chernova, Natasha A. and Hautier, Geoffroy and Ceder, Gerbrand and Whittingham, M. Stanley},
    doi = {10.1021/cm102922q},
    file = {:home/geoffroy/publications/mine/Zhou_iron_manganese_pyrophosphates_cathodes_chem_mater_2010.pdf:pdf},
    issn = {0897-4756},
    journal = {{Chem. Mater.}},
    keywords = {battery,phosphates},
    mendeley-tags = {battery,phosphates},
    month = dec,
    number = {2},
    pages = {293--300},
    title = {{Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries}},
    url = {http://pubs.acs.org/doi/abs/10.1021/cm102922q},
    volume = {23},
    year = {2011}
    }

2010

  • [PDF] [DOI] G. Hautier, C. C. Fischer, A. Jain, T. Mueller, and G. Ceder, “Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory,” Chem. Mater., vol. 22, iss. 12, p. 3762–3767, 2010.
    [Bibtex]
    @article{Hautier2010,
    author = {Hautier, Geoffroy and Fischer, Christopher C. and Jain, Anubhav and Mueller, Tim and Ceder, Gerbrand},
    doi = {10.1021/cm100795d},
    file = {:home/geoffroy/publications/mine/hautier_finding_missing_ternary_oxides_chem_mat_2010.pdf:pdf},
    issn = {0897-4756},
    journal = {{Chem. Mater.}},
    keywords = {DFT,crystal structure prediction,high-throughput},
    mendeley-tags = {DFT,crystal structure prediction,high-throughput},
    month = may,
    number = {12},
    pages = {3762--3767},
    title = {{Finding Nature's Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory}},
    url = {http://pubs.acs.org/doi/abs/10.1021/cm100795d},
    volume = {22},
    year = {2010}
    }
  • [PDF] [DOI] S. P. Ong, A. Jain, G. Hautier, B. Kang, and G. Ceder, “Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations,” Electrochem. Commun., vol. 12, iss. 3, p. 427–430, 2010.
    [Bibtex]
    @article{Ong2010,
    author = {Ong, Shyue Ping and Jain, Anubhav and Hautier, Geoffroy and Kang, Byoungwoo and Ceder, Gerbrand},
    doi = {10.1016/j.elecom.2010.01.010},
    file = {:home/geoffroy/publications/mine/Ong_thermal_stabilities_delithiated_olivine_MPO4_Electrochem_Communications.pdf:pdf},
    issn = {13882481},
    journal = {{Electrochem. Commun.}},
    month = mar,
    number = {3},
    pages = {427--430},
    title = {{Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations}},
    url = {http://linkinghub.elsevier.com/retrieve/pii/S1388248110000123},
    volume = {12},
    year = {2010}
    }

2009

  • [PDF] [DOI] R. E. Doe, K. A. Persson, G. Hautier, and G. Ceder, “First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium,” Electrochem. Solid-State Lett., vol. 12, iss. 7, p. A125, 2009.
    [Bibtex]
    @article{Doe2009,
    author = {Doe, Robert E. and Persson, Kristin A. and Hautier, Geoffroy and Ceder, Gerbrand},
    doi = {10.1149/1.3117249},
    file = {:home/geoffroy/.local/share/data/Mendeley Ltd./Mendeley Desktop/Downloaded/Doe et al. - 2009 - First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium(2).pdf:pdf},
    journal = {{Electrochem. Solid-State Lett.}},
    number = {7},
    pages = {A125},
    title = {{First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium}},
    url = {http://link.aip.org/link/ESLEF6/v12/i7/pA125/s1&Agg=doi},
    volume = {12},
    year = {2009}
    }

2008

  • [PDF] [DOI] G. Hautier, J. D’Haen, K. Maex, and P. M. Vereecken, “Electrodeposited Free-Standing Single-Crystal Indium Nanowires,” Electrochem. Solid-State Lett., vol. 11, iss. 4, p. K47, 2008.
    [Bibtex]
    @article{Hautier2008,
    author = {Hautier, Geoffroy and D’Haen, Jan and Maex, Karen and Vereecken, Philippe M.},
    doi = {10.1149/1.2838044},
    file = {:home/geoffroy/publications/mine/ESL000K47.pdf:pdf},
    issn = {10990062},
    journal = {{Electrochem. Solid-State Lett.}},
    number = {4},
    pages = {K47},
    title = {{Electrodeposited Free-Standing Single-Crystal Indium Nanowires}},
    url = {http://link.aip.org/link/ESLEF6/v11/i4/pK47/s1&Agg=doi},
    volume = {11},
    year = {2008}
    }

2006

  • [PDF] [DOI] E. Zhurkin, G. Hautier, and M. Hou, “Stress distribution and mechanical properties of free and assembled Ni3Al nanoclusters,” Phys. Rev. B, vol. 73, iss. 9, p. 1–10, 2006.
    [Bibtex]
    @article{Zhurkin2006,
    author = {Zhurkin, E. and Hautier, G. and Hou, M.},
    doi = {10.1103/PhysRevB.73.094108},
    file = {:home/geoffroy/publications/mine/Zhurkin_PRB_2006.pdf:pdf},
    issn = {1098-0121},
    journal = {{Phys. Rev. B}},
    month = mar,
    number = {9},
    pages = {1--10},
    title = {{Stress distribution and mechanical properties of free and assembled Ni3Al nanoclusters}},
    url = {http://link.aps.org/doi/10.1103/PhysRevB.73.094108},
    volume = {73},
    year = {2006}
    }