Publications

Xavier Gonze’s google scholar page is here.
Publications prior 2012 are not mentioned in this list.

2024

Rostami, Samare ; Gonze, Xavier. Approximations in first-principles volumetric thermal expansion determination. In: Physical Review B, Vol. 110, no.1, p. – (2024). doi:10.1103/physrevb.110.014103. http://hdl.handle.net/2078.1/294987

Vasilchenko, Vasilii ; Gonze, Xavier. Polarons in the cubic generalized Fröhlich model: Spontaneous symmetry breaking. In: Physical Review B, Vol. 109, no.18, p. – (2024). doi:10.1103/physrevb.109.184301. http://hdl.handle.net/2078.1/294990

Tantardini, Christian; Iliaš, Miroslav; Giantomassi, Matteo; Kvashnin, Alexander G.; Pershina, Valeria; Gonze, Xavier. Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo. In: Computer Physics Communications, Vol. 295, no.-, p. 109002 (2024). doi:10.1016/j.cpc.2023.109002. http://hdl.handle.net/2078.1/284303

Colleu, Tanguy; Fekete, Adam; Gonze, Xavier; Cloots, Alexandre; Liégeois, Vincent; Rignanese, Gian-Marco; Henrard, Luc. Surface enhanced infrared absorption mechanism and modification of the plasmonic response. In: Journal of Physics: Photonics, Vol. 6, no.2, p. 025003 (2024).
doi:10.1088/2515-7647/ad2529. http://hdl.handle.net/2078.1/286091

Azizi, Maryam ; Wilhelm, Jan ; Golze, Dorothea ; Delesma, Francisco A. ; Panadés-Barrueta, Ramón L. ; Rinke, Patrick ; Giantomassi, Matteo ; Gonze, Xavier. Validation of the GreenX library time-frequency component for efficient GW and RPA calculations. In: Physical Review B, Vol. 109, no.24, p. 245101 (2024). doi:10.1103/PhysRevB.109.245101. http://hdl.handle.net/2078.1/295078

Gonze, Xavier ; Rostami, Samare ; Tantardini, Christian. Variational density functional perturbation theory for metals. In: Physical Review B, Vol. 109, no.1, p. – (2024). doi:10.1103/physrevb.109.014317. http://hdl.handle.net/2078.1/294986

2023

Bouquiaux, Julien; Poncé, Samuel; Jia, Yongchao; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier. A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications. In: Chemistry of Materials, Vol. 35, no. 14, p. 5353–5361 (2023). doi:10.1021/acs.chemmater.3c00537. http://hdl.handle.net/2078.1/278733

Brousseau-Couture, Véronique; Gonze, Xavier; Côté, Michel. Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model. In: Physical Review B, Vol. 107, no.11, p. – (2023).
doi:10.1103/physrevb.107.115173. http://hdl.handle.net/2078.1/276846

Tantardini, Christian; Kvashnin, Alexander G.; Azizi, Maryam; Gonze, Xavier; Gatti, Carlo; Altalhi, Tariq; Yakobson, Boris I.. Electronic Properties of Functionalized Diamanes for Field-Emission Displays. In: ACS Applied Materials & Interfaces, Vol. 15, no.12, p. 16317-16326 (2023).
doi:10.1021/acsami.3c01536. http://hdl.handle.net/2078.1/276847

de Melo, Pedro Miguel M. C.; de Abreu, Joao C.; Guster, Ionel-Bogdan; Giantomassi, Matteo; Zanolli, Zeila; Gonze, Xavier; Verstraete, Matthieu J.. High-throughput analysis of Fröhlich-type polaron models. In: npj Computational Materials, Vol. 9, no.1, p. 147 (2023). doi:10.1038/s41524-023-01083-8. http://hdl.handle.net/2078.1/284302

Guster, Ionel-Bogdan; Vasilchenko, Vasilii; Azizi, Maryam; Giantomassi, Matteo; Gonze, Xavier. Large cylindrical polaron in orthorhombic SnSe: A theoretical study. In: Physical Review Materials, Vol. 7, no.6, p. 064604 (2023). doi:10.1103/physrevmaterials.7.064604. http://hdl.handle.net/2078.1/276854

Zwanziger, J. W.; Torrent, M.; Gonze, Xavier. Orbital magnetism and chemical shielding in the projector augmented-wave formalism. In: Physical Review B, Vol. 107, no.16, p. – (2023). doi:10.1103/physrevb.107.165157. http://hdl.handle.net/2078.1/276853

Gavini, Vikram; Baroni, Stefano; Blum, Volker; Bowler, David R; Buccheri, Alexander; Chelikowsky, James R; Das, Sambit; Dawson, William; Delugas, Pietro; Dogan, Mehmet; Draxl, Claudia; Galli, Giulia; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Gonze, Xavier; Govoni, Marco; Gygi, François; Gulans, Andris; Herbert, John M; Kokott, Sebastian; Kühne, Thomas D; Liou, Kai-Hsin; Miyazaki, Tsuyoshi; Motamarri, Phani; Nakata, Ayako; Pask, John E; Plessl, Christian; Ratcliff, Laura E; Richard, Ryan M; Rossi, Mariana; Schade, Robert; Scheffler, Matthias; Schütt, Ole; Suryanarayana, Phanish; Torrent, Marc; Truflandier, Lionel; Windus, Theresa L; Xu, Qimen; Yu, Victor W-Z; Perez, D. Roadmap on electronic structure codes in the exascale era. In: Modelling and Simulation in Materials Science and Engineering, Vol. 31, no.6, p. 063301 (2023).
doi:10.1088/1361-651x/acdf06. http://hdl.handle.net/2078.1/284101

Azizi, Maryam; Wilhelm, Jan; Golze, Dorothea; Giantomassi, Matteo; Panadés-Barrueta, Ramón L.; Delesma, Francisco A.; Buccheri, Alexander; Gulans, Andris; Rinke, Patrick; Draxl, Claudia; Gonze, Xavier. Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations. In: Journal of Open Source Software, Vol. 8, no. 90, p. 5570 (2023).
doi:10.21105/joss.05570. http://hdl.handle.net/2078.1/284301

2022

Gonze, Xavier; Seddon, Benjamin; Elliott, James A.; Tantardini, Christian; Shapeev, Alexander V.. Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach. In: Journal of Chemical Theory and Computation, Vol. 18, no.10, p. 6099-6110 (2022).
doi:10.1021/acs.jctc.2c00673. http://hdl.handle.net/2078.1/269471

Ramkumar, Sriram P.; Petretto, Guido; Chen, Wei; Pereira Coutada Miranda, Henrique; Gonze, Xavier; Rignanese, Gian-Marco. First-principles investigation of CZTS Raman spectra. In: Physical Review Materials, Vol. 6, no.3, p. 035403 (2022). doi:10.1103/physrevmaterials.6.035403. http://hdl.handle.net/2078.1/259689

de Abreu, Joao C.; Nery, Jean Paul; Giantomassi, Matteo; Gonze, Xavier; Verstraete, Matthieu J.. Spectroscopic signatures of nonpolarons: the case of diamond. In: Physical Chemistry Chemical Physics, Vol. 24, no.20, p. 12580-12591 (2022). doi:10.1039/d2cp01012g. http://hdl.handle.net/2078.1/267976

Semenok, Dmitrii V.; Chen, Wuhao; Huang, Xiaoli; Zhou, Di; Kruglov, Ivan A.; Mazitov, Arslan B.; Galasso, Michele; Tantardini, Christian; Gonze, Xavier; Kvashnin, Alexander G.; Oganov, Artem R.; Cui, Tian. Sr‐Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22. In: Advanced Materials, Vol. 34, no.27, p. 2200924 (2022). doi:10.1002/adma.202200924. http://hdl.handle.net/2078.1/269472

Vasilchenko, Vasilii; Zhugayevych, Andriy; Gonze, Xavier. Variational polaron equations applied to the anisotropic Fröhlich model. In: Physical Review B, Vol. 105, no.21, p. 214301 (2022).
doi:10.1103/physrevb.105.214301. http://hdl.handle.net/2078.1/269454

Brousseau-Couture, Véronique; Godbout, Émile; Côté, Michel; Gonze, Xavier. Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization. In: Physical Review B, Vol. 106, no.8, p. 085137 (2022). doi:10.1103/physrevb.106.085137. http://hdl.handle.net/2078.1/269464

Tantardini, Christian; Kokott, Sebastian; Gonze, Xavier; Levchenko, Sergey V.; Saidi, Wissam A.. “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers. In: Applied Materials Today, Vol. 26, no.-, p. 101380 (2022). doi:10.1016/j.apmt.2022.101380. http://hdl.handle.net/2078.1/269453

2021

Tantardini, Christian; Gonze, Xavier. Band gap bowing and spectral width of Ga(1−x)InxN alloys for modelling light emitting diodes. In: Physica B: Condensed Matter, Vol. 625, no.-, p. 413481 (2022).
doi:10.1016/j.physb.2021.413481. http://hdl.handle.net/2078.1/254289

Tantardini, Christian; Kvashnin, Alexander G.; Gatti, Carlo; Yakobson, Boris I.; Gonze, Xavier. Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor. In: ACS Nano, Vol. 15, no.4, p. 6861-6871 (2021).
doi:10.1021/acsnano.0c10609. http://hdl.handle.net/2078.1/245695

Guster, Ionel-Bogdan; Melo, Pedro; Martin, Bradley A. A.; Brousseau-Couture, Véronique; de Abreu, Joao C.; Miglio, Anna; Giantomassi, Matteo; Côté, Michel; Frost, Jarvist M.; Verstraete, Matthieu J.; Gonze, Xavier. Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands. In: Physical Review B, Vol. 104, no.23, p. 235123 (2021). doi:10.1103/physrevb.104.235123. http://hdl.handle.net/2078.1/257908

Bouquiaux, Julien; Poncé, Samuel; Jia, Yongchao; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier. Importance of Long‐Range Channel Sr Displacements for the Narrow Emission in Sr[Li 2 Al 2 O 2 N 2 ]:Eu 2+ Phosphor. In: Advanced Optical Materials, p. 2100649 (2021). doi:10.1002/adom.202100649. http://hdl.handle.net/2078.1/251075

2020

Romero, Aldo H.; Allan, Douglas C.; Amadon, Bernard; Antonius, Gabriel; Applencourt, Thomas; Baguet, Lucas; Bieder, Jordan; Bottin, François; Bouchet, Johann; Bousquet, Eric; Bruneval, Fabien; Brunin, Guillaume; Caliste, Damien; Côté, Michel; Denier, Jules; Dreyer, Cyrus; Ghosez, Philippe; Giantomassi, Matteo; Gillet, Yannick; Gingras, Olivier; Hamann, Donald R.; Hautier, Geoffroy; Jollet, François; Jomard, Gérald; Martin, Alexandre; Pereira Coutada Miranda, Henrique; Francesco Naccarato; Petretto, Guido; Pike, Nicholas A.; Planes, Valentin; Prokhorenko, Sergei; Rangel, Tonatiuh; Ricci, Fabio; Rignanese, Gian-Marco; Royo, Miquel; Stengel, Massimiliano; Torrent, Marc; van Setten, Michiel; Van Troeye, Benoit; Verstraete, Matthieu J.; Wiktor, Julia; Zwanziger, Josef W.; Gonze, Xavier. ABINIT: Overview and focus on selected capabilities. In: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020).
doi:10.1063/1.5144261. http://hdl.handle.net/2078.1/228535

Brown-Altvater, Florian; Antonius, Gabriel; Rangel, Tonatiuh; Giantomassi, Matteo; Draxl, Claudia; Gonze, Xavier; Louie, Steven G.; Neaton, Jeffrey B.. Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene. In: Physical Review B, Vol. 101, no.16, p. 165102 (2020). doi:10.1103/physrevb.101.165102. http://hdl.handle.net/2078.1/252027

Waroquiers, David; George, Janine; Horton, Matthew; Schenk, Stephan; Persson, Kristin A.; Rignanese, Gian-Marco; Gonze, Xavier; Hautier, Geoffroy. ChemEnv: a fast and robust coordination environment identification tool. In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 76, no.4, p. 683-695 (2020). doi:10.1107/s2052520620007994. http://hdl.handle.net/2078.1/232058

Jia, Yongchao; Poncé, Samuel; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier. Design rule for the emission linewidth of Eu2+-activated phosphors. In: Journal of Luminescence, Vol. 224, p. 117258 (2020). doi:10.1016/j.jlumin.2020.117258. http://hdl.handle.net/2078.1/250672

Brunin, Guillaume; Pereira Coutada Miranda, Henrique; Giantomassi, Matteo; Royo, Miquel; Stengel, Massimiliano; Verstraete, Matthieu J.; Gonze, Xavier; Rignanese, Gian-Marco; Hautier, Geoffroy. Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. In: Physical Review Letters, Vol. 125, no.13, p. 136601 (2020). doi:10.1103/physrevlett.125.136601. http://hdl.handle.net/2078.1/235872

Benoit Van Troeye; Lherbier, Aurélien; Dubois, Simon M-M; Charlier, Jean-Christophe; Gonze, Xavier. First-principles prediction of lattice coherency in van der Waals heterostructures. In: arXiv, (2020) (Soumis). http://hdl.handle.net/2078.1/237674

Kumar, Vishank; Di Stefano, Davide; Rignanese, Gian-Marco; Gonze, Xavier. Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity. In: The Journal of Chemical Physics, Vol. 152, no.24, p. 244101 (2020). doi:10.1063/5.0007648. http://hdl.handle.net/2078.1/231672

Brunin, Guillaume; Pereira Coutada Miranda, Henrique; Giantomassi, Matteo; Royo, Miquel; Stengel, Massimiliano; Verstraete, Matthieu J.; Gonze, Xavier; Rignanese, Gian-Marco; Hautier, Geoffroy. Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. In: Physical Review B, Vol. 102, no.9, p. 094308 (2020).
doi:10.1103/physrevb.102.094308. http://hdl.handle.net/2078.1/235874

Miglio, Anna; Brousseau-Couture, Véronique; Godbout, Emile; Antonius, Gabriel; Chan, Yang-Hao; Louie, Steven G.; Côté, Michel; Giantomassi, Matteo; Gonze, Xavier. Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap. In: npj Computational Materials, Vol. 6, no.1, p. 167 (2020).
doi:10.1038/s41524-020-00434-z. http://hdl.handle.net/2078.1/237683

Gonze, Xavier; Amadon, Bernard; Antonius, Gabriel; Arnardi, Frédéric; Baguet, Lucas; Beuken, Jean-Michel; Bieder, Jordan; Bottin, François; Bouchet, Johann; Bousquet, Eric; Brouwer, Nils; Bruneval, Fabien; Brunin, Guillaume; Cavignac, Théo; Charraud, Jean-Baptiste; Chen, Wei; Côté, Michel; Cottenier, Stefaan; Denier, Jules; Geneste, Grégory; Ghosez, Philippe; Giantomassi, Matteo; GILLET, YANNICK; Gingras, Olivier; Hamann, Donald R.; Hautier, Geoffroy; He, Xu; Helbig, Nicole; Holzwarth, Natalie; Jia, Yongchao; Jollet, François; Lafargue-Dit-Hauret, William; Lejaeghere, Kurt; Marques, Miguel A.L.; Martin, Alexandre; Martins, Cyril; Pereira Coutada Miranda, Henrique; Naccarato, Francesco; Persson, Kristin; Petretto, Guido; Planes, Valentin; Pouillon, Yann; Prokhorenko, Sergei; Ricci, Fabio; Rignanese, Gian-Marco; Romero, Aldo H.; Schmitt, Michael Marcus; Torrent, Marc; van Setten, Michiel; Van Troeye, Benoit; Verstraete, Matthieu J.; Zérah, Gilles; Zwanziger, Josef W.. The Abinit project: Impact, environment and recent developments. In: Computer Physics Communications, Vol. 248, no.-, p. 107042 (2020). doi:10.1016/j.cpc.2019.107042. http://hdl.handle.net/2078.1/225653

2019

Jia, Yongchao; Poncé, Samuel; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier. Beyond the one-dimensional configuration coordinate model of photoluminescence. In: Physical Review B, Vol. 100, no.15, p. 155109 (2019). doi:10.1103/physrevb.100.155109. http://hdl.handle.net/2078.1/227787

Pike, Nicholas A.; Dewandre, Antoine; Van Troeye, Benoit; Gonze, Xavier; Verstraete, Matthieu J.. Vibrational and dielectric properties of monolayer transition metal dichalcogenides. In: Physical Review Materials, Vol. 3, no.7, p. 074009 (2019). doi:10.1103/physrevmaterials.3.074009. http://hdl.handle.net/2078.1/227785

2018

Jia, Yongchao; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier. Ab initio study of luminescence in Ce-doped Lu2SiO5: The role of oxygen vacancies on emission color and thermal quenching behavior. In: Physical Review Materials, Vol. 2, no.12, p. 125202 (2018). doi:10.1103/physrevmaterials.2.125202. http://hdl.handle.net/2078.1/214076

Jia, Yongchao; Miglio, Anna; Gonze, Xavier; Mikami, Masayoshi. Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate. In: Journal of Luminescence, Vol. 204, no.-, p. 499-505 (2018). doi:10.1016/j.jlumin.2018.08.039. http://hdl.handle.net/2078.1/214071

Petretto, Guido; Gonze, Xavier; Hautier, Geoffroy; Rignanese, Gian-Marco. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective. In: Computational Materials Science, Vol. 144, p. 331-337 (2018). doi:10.1016/j.commatsci.2017.12.040. http://hdl.handle.net/2078.1/191940

Petretto, Guido; Dwaraknath, Shyam; Pereira Coutada Miranda, Henrique; Winston, Donald; Giantomassi, Matteo; van Setten, Michiel; Gonze, Xavier; Persson, Kristin A.; Hautier, Geoffroy; Rignanese, Gian-Marco. High-throughput density-functional perturbation theory phonons for inorganic materials. In: Scientific Data, Vol. 5, no.-, p. 180065 (2018). doi:10.1038/sdata.2018.65. http://hdl.handle.net/2078.1/197466

Wuttig, Matthias; Deringer, Volker L.; Gonze, Xavier; Bichara, Christophe; Raty, Jean-Yves. Incipient Metals: Functional Materials with a Unique Bonding Mechanism. In: Advanced Materials, Vol. 30, no.51, p. 1803777 (2018). doi:10.1002/adma.201803777. http://hdl.handle.net/2078.1/214078

Sandu, Georgiana; Coulombier, Michaël; Kumar, Vishank; Kassa, Hailu G.; Avram, Ionel; Ye, Ran; Stopin, Antoine; Bonifazi, Davide; Gohy, Jean-François; Leclère, Philippe; Gonze, Xavier; Pardoen, Thomas; Vlad, Alexandru; Melinte, Sorin. Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries. In: Scientific Reports, Vol. 8, p. 9794 (2018).
doi:10.1038/s41598-018-28108-3. http://hdl.handle.net/2078.1/200156

Van Troeye, Benoît; Lherbier, Aurélien; Charlier, Jean-Christophe; Gonze, Xavier. Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures. In: Physical Review Materials, Vol. 2, no.7, p. 074001 (2018). doi:10.1103/physrevmaterials.2.074001. http://hdl.handle.net/2078.1/201078

Lherbier, Aurélien; Vander Marcken, Gil; Van Troeye, Benoît; Botello-Méndez, Andrés Rafael; Adjizian, Jean Joseph; Hautier, Geoffroy; Gonze, Xavier; Rignanese, Gian-Marco; Charlier, Jean-Christophe. Lithiation properties of sp2 carbon allotropes. In: Physical Review Materials, Vol. 2, no.8, p. 085408 (2018). doi:10.1103/physrevmaterials.2.085408. http://hdl.handle.net/2078.1/203763

Nery, Jean Paul; Allen, Philip B.; Antonius, Gabriel; Reining, Lucia; Miglio, Anna; Gonze, Xavier. Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron. In: Physical Review B, Vol. 97, no.11, p. 115145 (2018). doi:10.1103/physrevb.97.115145. http://hdl.handle.net/2078.1/199543

van Setten, Michiel; Giantomassi, Matteo; Bousquet, Eric; Verstraete, Matthieu J.; Hamann, Donald R.; Gonze, Xavier; Rignanese, Gian-Marco. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. In: Computer Physics Communications, Vol. 226, p. 39-54. doi:10.1016/j.cpc.2018.01.012. http://hdl.handle.net/2078.1/193346

Gonze, Xavier; Zhou, Jianqiang Sky; Reining, Lucia. Variations on the “exact factorization” theme. In: The European Physical Journal B, Vol. 91, no.10, p. – (2018). doi:10.1140/epjb/e2018-90278-2. http://hdl.handle.net/2078.1/214079

Pike, Nicholas A.; Dewandre, Antoine; Van Troeye, Benoît; Gonze, Xavier; Verstraete, Matthieu J.. Vibrational and dielectric properties of the bulk transition metal dichalcogenides. In: Physical Review Materials, Vol. 2, no.6, p. 063608 (2018). doi:10.1103/physrevmaterials.2.063608. http://hdl.handle.net/2078.1/201079

2017

Gillet, Yannick; Kontur, Stefan; Giantomassi, Matteo; Draxl, Claudia; Gonze, Xavier. Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction. In: Scientific Reports, Vol. 7, no. 1, p. 7344 (2017).
doi:10.1038/s41598-017-07682-y. http://hdl.handle.net/2078.1/195877

Jia, Yongchao; Poncé, Samuel; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier. Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials. In: Advanced Optical Materials, Vol. 5, no. 7, p. 1600997 (2017). doi:10.1002/adom.201600997. http://hdl.handle.net/2078.1/195876

van Setten, Michiel; Giantomassi, Matteo; Gonze, Xavier; Rignanese, Gian-Marco; Hautier, Geoffroy. Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations. In: Physical Review B, Vol. 96, no.15, p. 155207 (2017). doi:10.1103/PhysRevB.96.155207. http://hdl.handle.net/2078.1/188241

Van Troeye, Benoît; van Setten, Michiel; Giantomassi, Matteo; Torrent, Marc; Rignanese, Gian-Marco; Gonze, Xavier. First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties. In: Physical review. B, Condensed matter and materials physics, Vol. 95, no.2, p. 024112 (1 January 2017). doi:10.1103/PhysRevB.95.024112. http://hdl.handle.net/2078.1/181859

Jia, Yongchao; Miglio, Anna; Poncé, Samuel; Mikami, Masayoshi; Gonze, Xavier. First-principles study of the luminescence of Eu2+-doped phosphors. In: Physical Review B, Vol. 96, no. 12, p. 125132 (2017). doi:10.1103/physrevb.96.125132. http://hdl.handle.net/2078.1/195878

Pike, Nicholas A.; Van Troeye, Benoît; Dewandre, Antoine; Petretto, Guido; Gonze, Xavier; Rignanese, Gian-Marco; Verstraete, Matthieu J.. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides. In: Physical Review B, Vol. 95, no.20, p. 2201106-1 – 2201106-6 (2017). doi:10.1103/PhysRevB.95.201106. http://hdl.handle.net/2078.1/185375

Waroquiers, David; Gonze, Xavier; Rignanese, Gian-Marco; Welker-Nieuwoudt, Cathrin; Rosowski, Frank; Göbel, Michael; Schenk, Stephan; Degelmann, Peter; André, Rute; Glaum, Robert; Hautier, Geoffroy. Statistical Analysis of Coordination Environments in Oxides. In: Chemistry of Materials, Vol. 29, no.19, p. 8346-8360 (2017). doi:10.1021/acs.chemmater.7b02766. http://hdl.handle.net/2078.1/188153

2016

del Corro, Elena; Botello Mendez, Andrés Rafael; Gillet, Yannick; Elias, Ana Laura; Terrones, Humberto; Feng, Simin; Fantini, Cristiano; Rhodes, Daniel; Pradhan, Narayan; Balicas, Luis; Gonze, Xavier; Charlier, Jean-Christophe; Terrones, Mauricio; Pimenta, Marcos A.. Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy. In: Nano Letters : a journal dedicated to nanoscience and nanotechnology, Vol. 16, no.4, p. 2363-2368 (2016). doi:10.1021/acs.nanolett.5b05096. http://hdl.handle.net/2078.1/173451

Gillet, Yannick; Giantomassi, Matteo; Gonze, Xavier. Efficient on-the-fly interpolation technique for Bethe–Salpeter calculations of optical spectra. In: Computer Physics Communications, Vol. 203C, p. 83-93 (2016). doi:10.1016/j.cpc.2016.02.008. http://hdl.handle.net/2078.1/173172

Poyyapakkam Ramkumar, Sriram; Gillet, Yannick; Miglio, Anna; van Setten, Michiel; Gonze, Xavier; Rignanese, Gian-Marco. First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4. In: Physical review B, Vol. 94, no.224302, p. 1-10 (08/12/2016). doi:10.1103/PhysRevB.94.224302. http://hdl.handle.net/2078.1/179027

Jia, Yongchao; Miglio, Anna; Poncé, Samuel; Gonze, Xavier; Mikami, Masayoshi. First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification. In: Physical review. B, Condensed matter and materials physics, Vol. 93, no. 15, p. 155111 (2016). doi:10.1103/PhysRevB.93.155111. http://hdl.handle.net/2078.1/183061

Van Troeye, Benoît; Torrent, Marc; Gonze, Xavier. Interatomic force constants including the DFT-D dispersion contribution. In: Physical review. B, Condensed matter and materials physics, Vol. 93, no. 14, p. 144304 (2016). doi:10.1103/PhysRevB.93.144304. http://hdl.handle.net/2078.1/173532

Laflamme Janssen, Jonathan; Gillet, Yannick; Poncé, Samuel; Martin, Alexandre; Torrent, Marc; Gonze, Xavier. Precise effective masses from density functional perturbation theory. In: Physical review. B, Condensed matter and materials physics, Vol. 93, no. 20, p. 205147 (2016).
doi:10.1103/PhysRevB.93.205147. http://hdl.handle.net/2078.1/174483

Gonze, Xavier; Jollet, F.; Abreu Araujo, Flavio; Adams, D.; Amadon, B.; Applencourt, T.; Audouze, C.; Beuken, Jean-Michel; Bieder, J.; Bokhanchuk, A.; Bousquet, E.; Bruneval, F.; Caliste, D.; Côté, M.; Dahm, F.; Da Pieve, Fabiana; Delaveau, M.; Di Gennaro, M.; Dorado, B.; Espejo, C.; Geneste, G.; Genovese, L.; Gerossier, A.; Giantomassi, Matteo; Gillet, Yannick; Hamann, D.R.; He, L.; Jomard, G.; Laflamme Janssen, Jonathan; Le Roux, Stéphane; Levitt, A.; Lherbier, Aurélien; Liu, F.; Lukačević, I.; Martin, A.; Martins, C.; Oliveira, M.J.T.; Poncé, Samuel; Pouillon, Y.; Rangel, T.; Rignanese, Gian-Marco; Romero, A.H.; Rousseau, B.; Rubel, O.; Shukri, A.A.; Stankovski, M.; Torrent, M.; van Setten, Michiel; Van Troeye, Benoît; Verstraete, M.J.; Waroquiers, David; Wiktor, J.; Xu, B.; Zhou, A.; Zwanziger, J.W.. Recent developments in the ABINIT software package. In: Computer Physics Communications, Vol. 205, no. – , p. 106-131 (2016). doi:10.1016/j.cpc.2016.04.003. http://hdl.handle.net/2078.1/174586

Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T.; Blaha, P.; Blugel, S.; Blum, V.; Caliste, D.; Castelli, I. E.; Clark, S. J.; Dal Corso, A.; de Gironcoli, S.; Deutsch, T.; Dewhurst, J. K.; Di Marco, I.; Draxl, C.; Du ak, M.; Eriksson, O.; Flores-Livas, J. A.; Garrity, K. F.; Genovese, L.; Giannozzi, P.; Giantomassi, Matteo; Goedecker, S.; Gonze, Xavier; Granas, O.; Gross, E. K. U.; Gulans, A.; Gygi, F.; Hamann, D. R.; Hasnip, P. J.; Holzwarth, N. A. W.; Iu an, D.; Jochym, D. B.; Jollet, F.; Jones, D.; Kresse, G.; Koepernik, K.; Kucukbenli, E.; Kvashnin, Y. O.; Locht, I. L. M.; Lubeck, S.; Marsman, M.; Marzari, N.; Nitzsche, U.; Nordstrom, L.; Ozaki, T.; Paulatto, L.; Pickard, C. J.; Poelmans, W.; Probert, M. I. J.; Refson, K.; Richter, M.; Rignanese, Gian-Marco; Saha, S.; Scheffler, M.; Schlipf, M.; Schwarz, K.; Sharma, S.; Tavazza, F.; Thunstrom, P.; Tkatchenko, A.; Torrent, M.; Vanderbilt, D.; van Setten, Michiel; Van Speybroeck, V.; Wills, J. M.; Yates, J. R.; Zhang, G.-X.; Cottenier, S.. Reproducibility in density functional theory calculations of solids. In: Science, Vol. 351, no.6280, p. aad3000-aad3000 (2016). doi:10.1126/science.aad3000. http://hdl.handle.net/2078.1/173067

Weber, Mads Christof; Guennou, Mael; Toulouse, Constance; Cazayous, Maximilien; Gillet, Yannick; Gonze, Xavier; Kreisel, Jens. Temperature evolution of the band gap in BiFeO3 traced by resonant Raman scattering. In: Physical review. B, Condensed matter and materials physics, Vol. 93, no. 12, p. 125204 (2016). doi:10.1103/PhysRevB.93.125204. http://hdl.handle.net/2078.1/173026

Poncé, Samuel; Jia, Yongchao; Giantomassi, Matteo; Mikami, Masayoshi; Gonze, Xavier. Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles. In: The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 120, no.7, p. 4040-4047 (2016). doi:10.1021/acs.jpcc.5b12361. http://hdl.handle.net/2078.1/183031

Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yonh; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong. When Density Functional Approximations Meet Iron Oxides. In: Journal of Chemical Theory and Computation, Vol. 12, no.10, p. 5132–5144 (August 17, 2016). doi:10.1021/acs.jctc.6b00640. http://hdl.handle.net/2078.1/183091

2015

Antonius, G.; Poncé, Samuel; Lantagne-Hurtubise, E.; Auclair, G.; Gonze, Xavier; Côté, M.. Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure. In: Physical review. B, Condensed matter and materials physics, Vol. 92, no.8, p. 085137 (2015). doi:10.1103/PhysRevB.92.085137. http://hdl.handle.net/2078.1/167907

Bhatia, Amit; Hautier, Geoffroy; Nilgianskul, Tan; Miglio, Anna; Sun, Jingying; Kim, Hyung Joon; Kim, Kee Hoon; Chen, Shuo; Rignanese, Gian-Marco; Gonze, Xavier; Suntivich, Jin. High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening. In: Chemistry of Materials, Vol. 28, no.1, p. 30-34 (2016). doi:10.1021/acs.chemmater.5b03794. http://hdl.handle.net/2078.1/169991

Gonze, Xavier. Le prix Nobel de Physique 2014 : “Et la lumière fut !”. In: Revue des Questions Scientifiques, Vol. 186, no.4, p. 495-518 (2015). http://hdl.handle.net/2078.1/171802

Marini, Andrea; Poncé, Samuel; Gonze, Xavier. Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point. In: Physical review. B, Condensed matter and materials physics, Vol. 91, no.22, p. 224310 (2015).
doi:10.1103/PhysRevB.91.224310. http://hdl.handle.net/2078.1/167906

Poncé, Samuel; Gillet, Yannick; Laflamme Janssen, Jonathan; Marini, Andrea; Verstraete, Matthieu; Gonze, Xavier. Temperature dependence of the electronic structure of semiconductors and insulators. In: Journal of Chemical Physics, Vol. 143, p. 102813 (2015). doi:10.1063/1.4927081. http://hdl.handle.net/2078.1/163793

2014

Miglio, Anna; Saniz, R.; Waroquiers, David; Stankovski, Martin; Giantomassi, Matteo; Hautier, Geoffroy; Rignanese, Gian-Marco; Gonze, Xavier. Computed electronic and optical properties of SnO2 under compressive stress. In: Optical Materials, Vol. 38, no.1, p. 161-166 (8 novembre 2014).
doi:10.1016/j.optmat.2014.10.017. http://hdl.handle.net/2078.1/152436

Bruneval, Fabien; Crocombette, Jean-Paul; Gonze, Xavier; Dorado, Boris; Torrent, Marc; Jollet, François. Consistent treatment of charged systems within periodic boundary conditions: The projectoraugmented-wave and pseudopotential methods revisited. In: Physical review. B, Condensed matter and materials physics, Vol. 89, no.4, p. 045116 1-13 (2014).
doi:10.1103/PhysRevB.89.045116. http://hdl.handle.net/2078.1/137947

Van Troeye, Benoît; Gillet, Yannick; Poncé, Samuel; Gonze, Xavier. First-principles characterization of the electronic and optical properties of hexagonal LiIO3. In: Optical Materials, Vol. 36, p. 1494-1501 (2014). doi:10.1016/j.optmat.2014.04.009. http://hdl.handle.net/2078.1/144385

Hautier, Geoffroy; Miglio, Anna; Waroquiers, David; Rignanese, Gian-Marco; Gonze, Xavier. How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. In: Chemistry of Materials, Vol. 26, no.19, p. 5447-5458 (2014).
doi:10.1021/cm404079a. http://hdl.handle.net/2078.1/151806

Geadah-Antonius, Gabriel; Poncé, Samuel; Boulanger, Paul; Côté, Michel; Gonze, Xavier. Many-Body Effects on the Zero-Point Renormalization of the Band Structure. In: Physical Review Letters, Vol. 112, no.21, p. 215501 (2014). doi:10.1103/PhysRevLett.112.215501. http://hdl.handle.net/2078.1/153908

Shaltaf, Riad; Juwhari, H. K.; Hamad, B.; Khalifeh, J.; Rignanese, Gian-Marco; Gonze, Xavier. Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles. In: Journal of Applied Physics, Vol. 115, no.7, p. 074103 (2014). doi:10.1063/1.4866357. http://hdl.handle.net/2078.1/140200

Poncé, Samuel; Geadah-Antonius, Gabriel; Gillet, Yannick; Boulanger, Paul; Laflamme Janssen, Jonathan; Marini, Andrea; Côté, Michel; Gonze, Xavier. Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation. In: Physical Review B, Vol. 90, no. 21, p. 214304. doi:10.1103/PhysRevB.90.214304. http://hdl.handle.net/2078.1/153901

Poncé, Samuel; Antonius, G.; Boulanger, P.; Cannuccia, E.; Marini, A.; Côté, M.; Gonze, Xavier. Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo. In: Computational Materials Science, Vol. 83, p. 341-348 (2014). doi:10.1016/j.commatsci.2013.11.031. http://hdl.handle.net/2078.1/135974

2013

Espejo, C.; Rangel, T.; Romero, A. H.; Gonze, Xavier; Rignanese, Gian-Marco. Band structure tunability in MoS2 under interlayer compression: A DFT and GW study. In: Physical Review B, Vol. 87, no.24, p. 245114 (6/17). doi:10.1103/PhysRevB.87.245114. http://hdl.handle.net/2078.1/130284

Waroquiers, David; Lherbier, Aurélien; Miglio, Anna; Stankovski, Martin; Poncé, Samuel; Oliveira, M.J.T.; Giantomassi, Matteo; Rignanese, Gian-Marco; Gonze, Xavier. Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory. In: Physical Review B – Condensed Matter and Materials Physics, Vol. 87, no.7, p. 075121 (2013).
doi:10.1103/PhysRevB.87.075121. http://hdl.handle.net/2078.1/128174

Da Pieve, Fabiana; Hogan, C.; Lamoen, D.; Verbeeck, J.; Vanmeert, F.; Radepont, M.; Cotte, M.; Janssens, K.; Gonze, Xavier; Van Tendeloo, G.. Casting Light on the Darkening of Colors in Historical Paintings. In: Physical Review Letters, Vol. 111, p. 208302 1-5 (2013). doi:10.1103/PhysRevLett.111.208302. http://hdl.handle.net/2078.1/136695

Restrepo-Gutiérrez, Oscar Antonio; Gonze, Xavier; Bertrand, Patrick; Delcorte, Arnaud. Computer simulations of cluster impacts : effect of the atomic masses of the projectile and target. In: Physical Chemistry Chemical Physics, Vol. 15, p. 7621-7627 (25 Feb 2013).
doi:10.1039/C3CP50346A. http://hdl.handle.net/2078.1/129183

Poncé, Samuel; Bertrand, Bruno; Smet , P.F.; Poelman, D.; Mikami, M.; Gonze, Xavier. First-principles and experimental characterization of the electronic and opticalproperties of CaS and CaO. In: Optical Materials, Vol. 35, p. 1477-1480 (2013). doi:10.1016/j.optmat.2013.03.001. http://hdl.handle.net/2078.1/127716

Gillet, Yannick; Giantomassi, Matteo; Gonze, Xavier. First-principles study of excitonic effects in Raman intensities. In: Physical review. B, Condensed matter and materials physics, Vol. 88, no.9, p. 094305/1-9 (17 September 2013). doi:10.1103/PhysRevB.88.094305. http://hdl.handle.net/2078.1/135677

Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand; Rignanese, Gian-Marco; Gonze, Xavier. Identification and design principles of low hole effective mass p-type transparent conducting oxides. In: Nature Communications, Vol. 4, p. 2292 (2013). doi:10.1038/ncomms3292. http://hdl.handle.net/2078.1/132912

Da Pieve, Fabiana; Di Matteo, S.; Rangel, T.; Giantomassi, Matteo; Lamoen, D.; Rignanese, Gian-Marco; Gonze, Xavier. Origin of Magnetism and Quasiparticles Properties in Cr-Doped TiO2. In: Physical Review Letters, Vol. 110, no.13, p. 136402 (2013). doi:10.1103/PhysRevLett.110.136402. http://hdl.handle.net/2078.1/128665

Bertrand, Bruno; Poncé, Samuel; Waroquiers, David; Stankovski, Martin; Giantomassi, Matteo; Mikami, M.; Gonze, Xavier. Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application. In: Physical Review B, Vol. 88, no.7, p. 075136 1-10 (2013).
doi:10.1103/PhysRevB.88.075136. http://hdl.handle.net/2078.1/134379

Oliveira, M.; Gonze, Xavier. Spin–orbit effects in the bismuth atom and dimer: tight-binding and density functional theorycomparison. In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol. 46, p. 095101 (16 April 2013).
doi:10.1088/0953-4075/46/9/095101. http://hdl.handle.net/2078.1/129184

2012

Leroux, Stéphane; Gonze, Xavier. Accurate quantum-mechanical evaluation of the electric polarization of periodic solids using a multi-step method. In: Computational Materials Science, Vol. 63, p. 312-318 (2012). doi:10.1016/j.commatsci.2012.06.022. http://hdl.handle.net/2078/123827

Miglio, Anna; Waroquiers, David; Antonius, G.; Giantomassi, Matteo; Stankovski, Martin; Côté, M.; Gonze, Xavier; Rignanese, Gian-Marco. Effects of plasmon pole models on the G0W0 electronic structure of various oxides. In: European Physical Journal B, Vol. 85, no. 9, p. 322 (2012).
doi:10.1140/epjb/e2012-30121-4. http://hdl.handle.net/2078/117295

Zwanziger, J.W.; Galbraith, J.; Kipouros, Y.; Torrent, M.; Giantomassi, Matteo; Gonze, Xavier. Finite homogeneous electric fields in the augmented plane wave formalism : applications to linear and nonlinear response. In: Computational Materials Science, Vol. 58, p. 113-118 (2012).
doi:10.1016/j.commatsci.2012.01.028. http://hdl.handle.net/2078/123825

Matsuura, Anne; Thrupp, Nicola; Gonze, Xavier; Pouillon, Y.; Bruant, G.; Onida, G.. The ETSF : an e-infrastructure to bridge simulation and experiment. In: Computing in Science & Engineering : the bimonthly magazine of computational tools and method, Vol. 14, p. 22-32 (2012).
doi:10.1109/MCSE.2011.76. http://hdl.handle.net/2078/123823

Avendano Franco, Guillermo; Piraux, Bernard; Grüning, Myrta; Gonze, Xavier. Time-dependent density functional theory study of charge transfer in collisions. In: Theoretical Chemistry Accounts, no. 131, p. 10 (2012).
doi:10.1007/s00214-012-1289-5. http://hdl.handle.net/2078/123759

Espejo, C.; Rangel Gordillo, Tonatiuh; Pouillon, Y.; Romero, A.H.; Gonze, Xavier. Wannier functions approach to van der Waals interactions in ABINIT. In: Computer Physics Communications, Vol. 183, p. 480-485 (2012). doi:10.1016/j.cpc.2011.11.003. http://hdl.handle.net/2078/123806