Publications

Geoffroy Hautier’s google scholar page is here

2020

  • [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: Overview 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 Journal of Chemical Physics},
    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 Chemie International Edition},
    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 Thermoelectric Properties of n-Type Bismuth Telluride: Bismuth Selenide Alloys Bi2Te3−xSex},
    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 Association for the Advancement of Science (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 Review Materials},
    volume = {4},
    number = {1},
    pages = {013604},
    issn = {2475-9953},
    doi = {10.1103/physrevmaterials.4.013604},
    publisher = {American Physical Society (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 Abinit project: Impact, 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 Physics Communications},
    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 Materials Chemistry A},
    volume = {7},
    number = {47},
    pages = {26927-26933},
    issn = {2050-7496},
    doi = {10.1039/c9ta09572a},
    publisher = {Royal Society of Chemistry (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 Origins of Improved Photocurrent by Acidic Treatment for Quaternary Tantalum-Based Oxynitride Photoanodes on the Example of CaTaO2N},
    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 Journal of Physical Chemistry C},
    volume = {124},
    number = {1},
    pages = {152-160},
    issn = {1932-7455},
    doi = {10.1021/acs.jpcc.9b09838},
    publisher = {American Chemical Society (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 Materials Chemistry A},
    volume = {7},
    number = {6},
    pages = {2589-2596},
    issn = {2050-7496},
    doi = {10.1039/c8ta09660k},
    publisher = {Royal Society of Chemistry (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 Diffusion through Frustrated Energy Landscape",
    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 American Chemical Society},
    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 Computational Materials},
    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 Computational Materials},
    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. Rev. Materials},
    volume = {3},
    issue = {6},
    pages = {064602},
    numpages = {7},
    year = {2019},
    month = {Jun},
    publisher = {American Physical Society},
    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 Electronic Materials},
    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 Computational Materials},
    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 Review Materials},
    volume = {3},
    number = {4},
    pages = {044602},
    issn = {2475-9953},
    doi = {10.1103/physrevmaterials.3.044602},
    publisher = {American Physical Society (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 Materials Science",
    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. Rev. Materials},
    volume = {3},
    issue = {3},
    pages = {034601},
    numpages = {11},
    year = {2019},
    month = {Mar},
    publisher = {American Physical Society},
    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 RuO2(110): A Discussion of the Sabatier Principle and Its Role in Electrocatalysis},
    journal = {Journal of the American Chemical Society},
    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 Materials},
    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. Rev. Materials},
    volume = {2},
    issue = {8},
    pages = {085408},
    numpages = {19},
    year = {2018},
    month = {Aug},
    publisher = {American Physical Society},
    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. Rev. Materials},
    volume = {2},
    issue = {8},
    pages = {085403},
    numpages = {7},
    year = {2018},
    month = {Aug},
    publisher = {American Physical Society},
    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 Data},
    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 Physics Communications},
    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 Journal of Physical Chemistry 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 Materials Science",
    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 Royal Society of Chemistry",
    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 Physical Society},
    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. Mater. Chem. 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 Advances}
    }
  • [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, pp. 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 Materials Research},
    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 Reviews Materials},
    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 Physics Letters},
    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 Chemie International Edition},
    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. Mater. Chem. C}},
    year = {2016},
    pages = {-},
    publisher = {{The Royal Society of Chemistry}},
    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 Physical Society}},
    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 Royal Society of Chemistry},
    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 Royal Society of Chemistry},
    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 Materials}},
    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 Journal of Physical Chemistry 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. Mater. Chem. C",
    year ="2015",
    volume ="3",
    issue ="40",
    pages ="10554-10565",
    publisher ="The Royal Society of Chemistry",
    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, pp. 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 = {Concurrency and Computation: Practice and Experience},
    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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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, pp. 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}
    }