{"id":3013,"date":"2023-09-12T13:20:05","date_gmt":"2023-09-12T11:20:05","guid":{"rendered":"https:\/\/perso.uclouvain.be\/xavier.gonze\/?page_id=3013"},"modified":"2026-07-24T15:07:43","modified_gmt":"2026-07-24T13:07:43","slug":"publications","status":"publish","type":"page","link":"https:\/\/perso.uclouvain.be\/xavier.gonze\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"\n

Xavier Gonze\u2019s google scholar page is here<\/a>.
Publications prior 2012 are not mentioned in this list.<\/p>\n\n\n\n

2025<\/strong><\/p>\n\n\n\n

Bouquiaux, Julien; Giantomassi, Matteo; Ponc\u00e9, Samuel; Jia, Yongchao; Mikami, Masayoshi & Gonze, Xavier<\/strong> Lumabi : a Python package to streamline the computation of phonon-resolved luminescence spectra of defects and dopants in solids. <\/em>In Journal of Open Source Software<\/em> 11(121), p.9145. (2026) https:\/\/doi.org\/10.21105\/joss.09145
https:\/\/research.dial.uclouvain.be\/handle\/2078.5\/276372<\/a><\/p>\n\n\n\n

Christian Tantardini; Alexander G. Kvashnin; Giantomassi, Matteo; Miroslav Ilia\u0161v; Boris I. Yakobson; Russell J. Hemley & Gonze, Xavier<\/strong> Charge density waves and structural phase transition in the high-TC superconducting LaH10 quantum crystal<\/em>. In Phys. Rev. B\u00a0112<\/strong> 112(115154)<\/em> (2025). https:\/\/doi.org\/10.1103\/c7w9-7tgy https:\/\/research.dial.uclouvain.be\/handle\/2078.5\/268721<\/a><\/p>\n\n\n\n

Verstraete, Matthieu J. ; Abreu, Joao ; Allemand, Guillaume E. ; Amadon, Bernard ; Antonius, Gabriel ; Azizi, Maryam ; Baguet, Lucas ; Barat, Cl\u00e9mentine ; Bastogne, Louis ; B\u00e9jaud, Romuald ; Beuken, Jean-Michel ; Bieder, Jordan ; Blanchet, Augustin ; Bottin, Francois ; Bouchet, Johann ; Bouquiaux, Julien ; Bousquet, Eric ; Boust, James ; Brieuc, Fabien ; Brousseau-Couture, V\u00e9ronique ; Brouwer, Nils ; Bruneval, Fabien ; Castellano, Alo\u00efs ; Castiel, Emmanuel ; Charraud, Jean-Baptiste ; Cl\u00e9rouin, Jean ; C\u00f4t\u00e9, Michel ; Duval, Cl\u00e9ment ; Gallo, Alejandro ; Gendron, Frederic ; Geneste, Gregory ; Ghosez, Philippe ; Giantomassi, Matteo ; Gingras, Olivier ; G\u00f3mez-Ortiz, Fernando ; Gonze, Xavier<\/strong> ; Goudreault, F\u00e9lix Antoine ; Gr\u00fcneis, Andreas ; Gupta, Raveena ; Guster, Bogdan ; Hamann, Donald R. ; He, Xu ; Hellman, Olle ; Holzwarth, Natalie ; Jollet, Francois ; Kestener, Pierre ; Lygatsika, Ioanna-Maria ; Nadeau, Olivier ; Macenulty, L\u00f3rien ; Marazzi, Enrico ; Mignolet, Maxime ; O\u2019Regan, David D. ; Outerovitch, Robinson ; Paillard, Charles ; Petretto, Guido ; Ponc\u00e9, Samuel ; Ricci, Francesco ; Rignanese, Gian-Marco ; Rodriguez-Mayorga, Mauricio ; Romero, Aldo H. ; Rostami, Samare ; Royo, Miquel ; Sarraute, Marc ; Sasani, Alireza ; Soubiran, Fran\u00e7ois ; Stengel, Massimiliano ; Tantardini, Christian ; Torrent, Marc ; Trinquet, Victor ; Vasilchenko, Vasilii ; Waroquiers, David ; Zabalo, Asier ; Zadoks, Austin ; Zhang, Huazhang ; Zwanziger, Josef. Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials<\/em>. In: The Journal of Chemical Physics<\/em>, Vol. 163, no.16, p. – (2025). doi:10.1063\/5.0288278. http:\/\/hdl.handle.net\/2078.1\/306454<\/a><\/p>\n\n\n\n

Rostami, Samare ; Giantomassi, Matteo ; Gonze, Xavier<\/strong>. Anisotropic temperature-dependent lattice parameters and elastic constants from first principles<\/em>. In: npj Computational Materials<\/em>, Vol. 11, no.1, p. 271 (2025). doi:10.1038\/s41524-025-01765-5. http:\/\/hdl.handle.net\/2078.1\/309517<\/a><\/p>\n\n\n\n

Routaray, Rashmi Ranjan ; Bousquet, Eric ; Giantomassi, Matteo ; Gonze, Xavier<\/strong>. Correct space group determination of 2D materials<\/em>. In: Physical Review Materials<\/em>, Vol. 9, no.8, p. 084003 (2025). doi:10.1103\/dj5c-d24m. http:\/\/hdl.handle.net\/2078.1\/309518<\/a><\/p>\n\n\n\n

Azizi, Maryam ; Francisco A. Delesma ; Giantomassi, Matteo ; Davis Zavickis ; Mikael Kuisma ; Kristian Thyghesen ; Dorothea Golze ; Alexander Buccheri ; Min-Ye Zhang ; Patrick Rinke ; Claudia Draxl ; Andris Gulans ; Gonze, Xavier<\/strong>. Precision benchmarks for solids: G0W0 calculations with different basis sets<\/em>. In: Computational Materials Science<\/em>, Vol. 250, no.113655, p. – (2025). doi:10.1016\/j.commatsci.2024.113655. http:\/\/hdl.handle.net\/2078.1\/309504<\/a><\/p>\n\n\n\n

Tantardini, Christian ; Azizi, Maryam ; Altalhi, Tariq ; Kvashnin, Alexander G. ; Filippetti, Alessio ; Gatti, Carlo ; Yakobson, Boris I. ; Gonze, Xavier<\/strong>. SbIV, an Unusual Player in 2D Spintronic Devices<\/em>. In: ACS Nano<\/em>, Vol. 19, no.29, p. 26562-26571 (2025). doi:10.1021\/acsnano.5c05027. http:\/\/hdl.handle.net\/2078.1\/309514<\/a><\/p>\n\n\n\n

Cheng, Xiyue ; Trinquet, Victor ; Ding, Bohan ; Rignanese, Gian-Marco ; Gonze, Xavier<\/strong> ; Deng, Shuiquan. Second-Harmonic Generation Response in Nitridophosphates MP2N4(M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs<\/em>. In: Chemistry of Materials<\/em>, Vol. 37, no.10, p. 3709-3719 (2025). doi:10.1021\/acs.chemmater.5c00109. http:\/\/hdl.handle.net\/2078.1\/302968<\/a><\/p>\n\n\n\n

Cloots, Alexandre ; Colleu, Tanguy ; Li\u00e9geois, Vincent ; Rignanese, Gian-Marco ; Henrard, Luc ; Gonze, Xavier<\/strong>. Surface plasmon polaritons in multilayer jellium systems: Dispersion and spatial description<\/em>. In: Physical Review B<\/em>, Vol. 111, no.20, p. – (2025). doi:10.1103\/physrevb.111.205419. http:\/\/hdl.handle.net\/2078.1\/302491<\/a><\/p>\n\n\n\n

Vasilchenko, Vasilii ; Giantomassi, Matteo ; Ponc\u00e9, Samuel ; Gonze, Xavier<\/strong>. Variational first-principles approach to self-trapped polarons<\/em>. In: Physical Review B<\/em>, Vol. 112, no.1, p. 014314 (2025). doi:10.1103\/12b6-yj6n. http:\/\/hdl.handle.net\/2078.1\/304953<\/a><\/p>\n\n\n\n

2024<\/strong><\/p>\n\n\n\n

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

Vasilchenko, Vasilii ; Gonze, Xavier<\/strong>. Polarons in the cubic generalized Fr\u00f6hlich model: Spontaneous symmetry breaking<\/em>. In: Physical Review B<\/em>, Vol. 109, no.18 (2024). doi:10.1103\/physrevb.109.184301. http:\/\/hdl.handle.net\/2078.1\/294990<\/a><\/p>\n\n\n\n

Tantardini, Christian; Ilia\u0161, Miroslav; Giantomassi, Matteo; Kvashnin, Alexander G.; Pershina, Valeria; Gonze, Xavier<\/strong>. Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo<\/em>. In: Computer Physics Communications<\/em>, Vol. 295, p. 109002 (2024). doi:10.1016\/j.cpc.2023.109002. http:\/\/hdl.handle.net\/2078.1\/284303<\/a><\/p>\n\n\n\n

Colleu, Tanguy; Fekete, Adam; Gonze, Xavier<\/strong>; Cloots, Alexandre; Li\u00e9geois, Vincent; Rignanese, Gian-Marco; Henrard, Luc. Surface enhanced infrared absorption mechanism and modification of the plasmonic response<\/em>. In: Journal of Physics: Photonics<\/em>, Vol. 6, no.2, p. 025003 (2024).
doi:10.1088\/2515-7647\/ad2529. http:\/\/hdl.handle.net\/2078.1\/286091<\/a><\/p>\n\n\n\n

Azizi, Maryam ; Wilhelm, Jan ; Golze, Dorothea ; Delesma, Francisco A. ; Panad\u00e9s-Barrueta, Ram\u00f3n L. ; Rinke, Patrick ; Giantomassi, Matteo ; Gonze, Xavier<\/strong>. Validation of the GreenX library time-frequency component for efficient <\/em>GW and RPA calculations<\/em>. In: Physical Review B<\/em>, Vol. 109, no.24, p. 245101 (2024). doi:10.1103\/PhysRevB.109.245101. http:\/\/hdl.handle.net\/2078.1\/295078<\/a><\/p>\n\n\n\n

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

2023<\/strong><\/p>\n\n\n\n

Bouquiaux, Julien; Ponc\u00e9, Samuel; Jia, Yongchao; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier<\/strong>. A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications<\/em>. In: Chemistry of Materials<\/em>, Vol. 35, no. 14, p. 5353\u20135361 (2023). doi:10.1021\/acs.chemmater.3c00537. http:\/\/hdl.handle.net\/2078.1\/278733<\/a><\/p>\n\n\n\n

Brousseau-Couture, V\u00e9ronique; Gonze, Xavier<\/strong>; C\u00f4t\u00e9, Michel. Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fr\u00f6hlich model<\/em>. In: Physical Review B<\/em>, Vol. 107, no.11 (2023).
doi:10.1103\/physrevb.107.115173. http:\/\/hdl.handle.net\/2078.1\/276846<\/a><\/p>\n\n\n\n

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

de Melo, Pedro Miguel M. C.; de Abreu, Joao C.; Guster, Ionel-Bogdan; Giantomassi, Matteo; Zanolli, Zeila; Gonze, Xavier<\/strong>; Verstraete, Matthieu J.. High-throughput analysis of Fr\u00f6hlich-type polaron models<\/em>. In: npj Computational Materials<\/em>, Vol. 9, no.1, p. 147 (2023). doi:10.1038\/s41524-023-01083-8. http:\/\/hdl.handle.net\/2078.1\/284302<\/a><\/p>\n\n\n\n

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

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

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<\/strong>; Govoni, Marco; Gygi, Fran\u00e7ois; Gulans, Andris; Herbert, John M; Kokott, Sebastian; K\u00fchne, 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; Sch\u00fctt, 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<\/em>. In: Modelling and Simulation in Materials Science and Engineering<\/em>, Vol. 31, no.6, p. 063301 (2023).
doi:10.1088\/1361-651x\/acdf06. http:\/\/hdl.handle.net\/2078.1\/284101<\/a><\/p>\n\n\n\n

Azizi, Maryam; Wilhelm, Jan; Golze, Dorothea; Giantomassi, Matteo; Panad\u00e9s-Barrueta, Ram\u00f3n L.; Delesma, Francisco A.; Buccheri, Alexander; Gulans, Andris; Rinke, Patrick; Draxl, Claudia; Gonze, Xavier<\/strong>. Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations<\/em>. In: Journal of Open Source Software<\/em>, Vol. 8, no. 90, p. 5570 (2023).
doi:10.21105\/joss.05570. http:\/\/hdl.handle.net\/2078.1\/284301<\/a><\/p>\n\n\n\n

2022<\/strong><\/p>\n\n\n\n

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

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

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

Semenok, Dmitrii V.; Chen, Wuhao; Huang, Xiaoli; Zhou, Di; Kruglov, Ivan A.; Mazitov, Arslan B.; Galasso, Michele; Tantardini, Christian; Gonze, Xavier<\/strong>; Kvashnin, Alexander G.; Oganov, Artem R.; Cui, Tian. Sr\u2010Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22<\/em>. In: Advanced Materials<\/em>, Vol. 34, no.27, p. 2200924 (2022). doi:10.1002\/adma.202200924. http:\/\/hdl.handle.net\/2078.1\/269472<\/a><\/p>\n\n\n\n

Vasilchenko, Vasilii; Zhugayevych, Andriy; Gonze, Xavier<\/strong>. Variational polaron equations applied to the anisotropic Fr\u00f6hlich model<\/em>. In: Physical Review B<\/em>, Vol. 105, no.21, p. 214301 (2022).
doi:10.1103\/physrevb.105.214301. http:\/\/hdl.handle.net\/2078.1\/269454<\/a><\/p>\n\n\n\n

Brousseau-Couture, V\u00e9ronique; Godbout, \u00c9mile; C\u00f4t\u00e9, Michel; Gonze, Xavier<\/strong>. Zero-point lattice expansion and band gap renormalization: Gr\u00fcneisen approach versus free energy minimization<\/em>. In: Physical Review B<\/em>, Vol. 106, no.8, p. 085137 (2022). doi:10.1103\/physrevb.106.085137. http:\/\/hdl.handle.net\/2078.1\/269464<\/a><\/p>\n\n\n\n

Tantardini, Christian; Kokott, Sebastian; Gonze, Xavier<\/strong>; Levchenko, Sergey V.; Saidi, Wissam A.. \u201cSelf-trapping\u201d in solar cell hybrid inorganic-organic perovskite absorbers<\/em>. In: Applied Materials Today<\/em>, Vol. 26, no.-, p. 101380 (2022). doi:10.1016\/j.apmt.2022.101380. http:\/\/hdl.handle.net\/2078.1\/269453<\/a><\/p>\n\n\n\n

2021<\/strong><\/p>\n\n\n\n

Tantardini, Christian; Gonze, Xavier<\/strong>. Band gap bowing and spectral width of Ga(1\u2212x)InxN alloys for modelling light emitting diodes<\/em>. In: Physica B: Condensed Matter<\/em>, Vol. 625, no.-, p. 413481 (2022).
doi:10.1016\/j.physb.2021.413481. http:\/\/hdl.handle.net\/2078.1\/254289<\/a><\/p>\n\n\n\n

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

Guster, Ionel-Bogdan; Melo, Pedro; Martin, Bradley A. A.; Brousseau-Couture, V\u00e9ronique; de Abreu, Joao C.; Miglio, Anna; Giantomassi, Matteo; C\u00f4t\u00e9, Michel; Frost, Jarvist M.; Verstraete, Matthieu J.; Gonze, Xavier<\/strong>. Fr\u00f6hlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands<\/em>. In: Physical Review B<\/em>, Vol. 104, no.23, p. 235123 (2021). doi:10.1103\/physrevb.104.235123. http:\/\/hdl.handle.net\/2078.1\/257908<\/a><\/p>\n\n\n\n

Bouquiaux, Julien; Ponc\u00e9, Samuel; Jia, Yongchao; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier<\/strong>. Importance of Long\u2010Range Channel Sr Displacements for the Narrow Emission in Sr[Li 2 Al 2 O 2 N 2 ]:Eu 2+ Phosphor<\/em>. In: Advanced Optical Materials<\/em>, p. 2100649 (2021). doi:10.1002\/adom.202100649. http:\/\/hdl.handle.net\/2078.1\/251075<\/a><\/p>\n\n\n\n

2020<\/strong><\/p>\n\n\n\n

Romero, Aldo H.; Allan, Douglas C.; Amadon, Bernard; Antonius, Gabriel; Applencourt, Thomas; Baguet, Lucas; Bieder, Jordan; Bottin, Fran\u00e7ois; Bouchet, Johann; Bousquet, Eric; Bruneval, Fabien; Brunin, Guillaume; Caliste, Damien; C\u00f4t\u00e9, Michel; Denier, Jules; Dreyer, Cyrus; Ghosez, Philippe; Giantomassi, Matteo; Gillet, Yannick; Gingras, Olivier; Hamann, Donald R.; Hautier, Geoffroy; Jollet, Fran\u00e7ois; Jomard, G\u00e9rald; 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<\/strong>. ABINIT: Overview and focus on selected capabilities<\/em>. In: The Journal of Chemical Physics<\/em>, Vol. 152, no.12, p. 124102 (2020).
doi:10.1063\/1.5144261. http:\/\/hdl.handle.net\/2078.1\/228535<\/a><\/p>\n\n\n\n

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

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

Jia, Yongchao; Ponc\u00e9, Samuel; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier<\/strong>. Design rule for the emission linewidth of Eu2+-activated phosphors<\/em>. In: Journal of Luminescence<\/em>, Vol. 224, p. 117258 (2020). doi:10.1016\/j.jlumin.2020.117258. http:\/\/hdl.handle.net\/2078.1\/250672<\/a><\/p>\n\n\n\n

Brunin, Guillaume; Pereira Coutada Miranda, Henrique; Giantomassi, Matteo; Royo, Miquel; Stengel, Massimiliano; Verstraete, Matthieu J.; Gonze, Xavier<\/strong>; Rignanese, Gian-Marco; Hautier, Geoffroy. Electron-Phonon beyond Fr\u00f6hlich: Dynamical Quadrupoles in Polar and Covalent Solids<\/em>. In: Physical Review Letters<\/em>, Vol. 125, no.13, p. 136601 (2020). doi:10.1103\/physrevlett.125.136601. http:\/\/hdl.handle.net\/2078.1\/235872<\/a><\/p>\n\n\n\n

Benoit Van Troeye; Lherbier, Aur\u00e9lien; Dubois, Simon M-M; Charlier, Jean-Christophe; Gonze, Xavier<\/strong>. First-principles prediction of lattice coherency in van der Waals heterostructures<\/em>. In: arXiv<\/em>, (2020) (Soumis). http:\/\/hdl.handle.net\/2078.1\/237674<\/a><\/p>\n\n\n\n

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

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

Miglio, Anna; Brousseau-Couture, V\u00e9ronique; Godbout, Emile; Antonius, Gabriel; Chan, Yang-Hao; Louie, Steven G.; C\u00f4t\u00e9, Michel; Giantomassi, Matteo; Gonze, Xavier<\/strong>. Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap<\/em>. In: npj Computational Materials<\/em>, Vol. 6, no.1, p. 167 (2020).
doi:10.1038\/s41524-020-00434-z. http:\/\/hdl.handle.net\/2078.1\/237683<\/a><\/p>\n\n\n\n

Gonze, Xavier<\/strong>; Amadon, Bernard; Antonius, Gabriel; Arnardi, Fr\u00e9d\u00e9ric; Baguet, Lucas; Beuken, Jean-Michel; Bieder, Jordan; Bottin, Fran\u00e7ois; Bouchet, Johann; Bousquet, Eric; Brouwer, Nils; Bruneval, Fabien; Brunin, Guillaume; Cavignac, Th\u00e9o; Charraud, Jean-Baptiste; Chen, Wei; C\u00f4t\u00e9, Michel; Cottenier, Stefaan; Denier, Jules; Geneste, Gr\u00e9gory; Ghosez, Philippe; Giantomassi, Matteo; GILLET, YANNICK; Gingras, Olivier; Hamann, Donald R.; Hautier, Geoffroy; He, Xu; Helbig, Nicole; Holzwarth, Natalie; Jia, Yongchao; Jollet, Fran\u00e7ois; 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.; Z\u00e9rah, Gilles; Zwanziger, Josef W.. The Abinit project: Impact, environment and recent developments<\/em>. In: Computer Physics Communications<\/em>, Vol. 248, no.-, p. 107042 (2020). doi:10.1016\/j.cpc.2019.107042. http:\/\/hdl.handle.net\/2078.1\/225653<\/a><\/p>\n\n\n\n

2019<\/strong><\/p>\n\n\n\n

Jia, Yongchao; Ponc\u00e9, Samuel; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier<\/strong>. Beyond the one-dimensional configuration coordinate model of photoluminescence<\/em>. In: Physical Review B<\/em>, Vol. 100, no.15, p. 155109 (2019). doi:10.1103\/physrevb.100.155109. http:\/\/hdl.handle.net\/2078.1\/227787<\/a><\/p>\n\n\n\n

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

2018<\/strong><\/p>\n\n\n\n

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

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

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

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

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

Sandu, Georgiana; Coulombier, Micha\u00ebl; Kumar, Vishank; Kassa, Hailu G.; Avram, Ionel; Ye, Ran; Stopin, Antoine; Bonifazi, Davide; Gohy, Jean-Fran\u00e7ois; Lecl\u00e8re, Philippe; Gonze, Xavier<\/strong>; Pardoen, Thomas; Vlad, Alexandru; Melinte, Sorin. Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries<\/em>. In: Scientific Reports<\/em>, Vol. 8, p. 9794 (2018).
doi:10.1038\/s41598-018-28108-3. http:\/\/hdl.handle.net\/2078.1\/200156<\/a><\/p>\n\n\n\n

Van Troeye, Beno\u00eet; Lherbier, Aur\u00e9lien; Charlier, Jean-Christophe; Gonze, Xavier<\/strong>. Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures<\/em>. In: Physical Review Materials<\/em>, Vol. 2, no.7, p. 074001 (2018). doi:10.1103\/physrevmaterials.2.074001. http:\/\/hdl.handle.net\/2078.1\/201078<\/a><\/p>\n\n\n\n

Lherbier, Aur\u00e9lien; Vander Marcken, Gil; Van Troeye, Beno\u00eet; Botello-M\u00e9ndez, Andr\u00e9s Rafael; Adjizian, Jean Joseph; Hautier, Geoffroy; Gonze, Xavier<\/strong>; Rignanese, Gian-Marco; Charlier, Jean-Christophe. Lithiation properties of sp2 carbon allotropes<\/em>. In: Physical Review Materials<\/em>, Vol. 2, no.8, p. 085408 (2018). doi:10.1103\/physrevmaterials.2.085408. http:\/\/hdl.handle.net\/2078.1\/203763<\/a><\/p>\n\n\n\n

Nery, Jean Paul; Allen, Philip B.; Antonius, Gabriel; Reining, Lucia; Miglio, Anna; Gonze, Xavier<\/strong>. Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fr\u00f6hlich polaron<\/em>. In: Physical Review B<\/em>, Vol. 97, no.11, p. 115145 (2018). doi:10.1103\/physrevb.97.115145. http:\/\/hdl.handle.net\/2078.1\/199543<\/a><\/p>\n\n\n\n

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

Gonze, Xavier<\/strong>; Zhou, Jianqiang Sky; Reining, Lucia. Variations on the \u201cexact factorization\u201d theme<\/em>. In: The European Physical Journal B<\/em>, Vol. 91, no.10, p. – (2018). doi:10.1140\/epjb\/e2018-90278-2. http:\/\/hdl.handle.net\/2078.1\/214079<\/a><\/p>\n\n\n\n

Pike, Nicholas A.; Dewandre, Antoine; Van Troeye, Beno\u00eet; Gonze, Xavier<\/strong>; Verstraete, Matthieu J.. Vibrational and dielectric properties of the bulk transition metal dichalcogenides<\/em>. In: Physical Review Materials<\/em>, Vol. 2, no.6, p. 063608 (2018). doi:10.1103\/physrevmaterials.2.063608. http:\/\/hdl.handle.net\/2078.1\/201079<\/a><\/p>\n\n\n\n

2017<\/strong><\/p>\n\n\n\n

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

Jia, Yongchao; Ponc\u00e9, Samuel; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier<\/strong>. Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials<\/em>. In: Advanced Optical Materials<\/em>, Vol. 5, no. 7, p. 1600997 (2017). doi:10.1002\/adom.201600997. http:\/\/hdl.handle.net\/2078.1\/195876<\/a><\/p>\n\n\n\n

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

Van Troeye, Beno\u00eet; van Setten, Michiel; Giantomassi, Matteo; Torrent, Marc; Rignanese, Gian-Marco; Gonze, Xavier<\/strong>. First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties<\/em>. In: Physical review. B, Condensed matter and materials physics<\/em>, Vol. 95, no.2, p. 024112 (1 January 2017). doi:10.1103\/PhysRevB.95.024112. http:\/\/hdl.handle.net\/2078.1\/181859<\/a><\/p>\n\n\n\n

Jia, Yongchao; Miglio, Anna; Ponc\u00e9, Samuel; Mikami, Masayoshi; Gonze, Xavier<\/strong>. First-principles study of the luminescence of Eu2+-doped phosphors<\/em>. In: Physical Review B<\/em>, Vol. 96, no. 12, p. 125132 (2017). doi:10.1103\/physrevb.96.125132. http:\/\/hdl.handle.net\/2078.1\/195878<\/a><\/p>\n\n\n\n

Pike, Nicholas A.; Van Troeye, Beno\u00eet; Dewandre, Antoine; Petretto, Guido; Gonze, Xavier<\/strong>; Rignanese, Gian-Marco; Verstraete, Matthieu J.. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides<\/em>. In: Physical Review B<\/em>, Vol. 95, no.20, p. 2201106-1 – 2201106-6 (2017). doi:10.1103\/PhysRevB.95.201106. http:\/\/hdl.handle.net\/2078.1\/185375<\/a><\/p>\n\n\n\n

Waroquiers, David; Gonze, Xavier<\/strong>; Rignanese, Gian-Marco; Welker-Nieuwoudt, Cathrin; Rosowski, Frank; G\u00f6bel, Michael; Schenk, Stephan; Degelmann, Peter; Andr\u00e9, Rute; Glaum, Robert; Hautier, Geoffroy. Statistical Analysis of Coordination Environments in Oxides<\/em>. In: Chemistry of Materials<\/em>, Vol. 29, no.19, p. 8346-8360 (2017). doi:10.1021\/acs.chemmater.7b02766. http:\/\/hdl.handle.net\/2078.1\/188153<\/a><\/p>\n\n\n\n

2016<\/strong><\/p>\n\n\n\n

del Corro, Elena; Botello Mendez, Andr\u00e9s Rafael; Gillet, Yannick; Elias, Ana Laura; Terrones, Humberto; Feng, Simin; Fantini, Cristiano; Rhodes, Daniel; Pradhan, Narayan; Balicas, Luis; Gonze, Xavier<\/strong>; Charlier, Jean-Christophe; Terrones, Mauricio; Pimenta, Marcos A.. Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy<\/em>. In: Nano Letters : a journal dedicated to nanoscience and nanotechnology<\/em>, Vol. 16, no.4, p. 2363-2368 (2016). doi:10.1021\/acs.nanolett.5b05096. http:\/\/hdl.handle.net\/2078.1\/173451<\/a><\/p>\n\n\n\n

Gillet, Yannick; Giantomassi, Matteo; Gonze, Xavier<\/strong>. Efficient on-the-fly interpolation technique for Bethe\u2013Salpeter calculations of optical spectra<\/em>. In: Computer Physics Communications<\/em>, Vol. 203C, p. 83-93 (2016). doi:10.1016\/j.cpc.2016.02.008. http:\/\/hdl.handle.net\/2078.1\/173172<\/a><\/p>\n\n\n\n

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

Jia, Yongchao; Miglio, Anna; Ponc\u00e9, Samuel; Gonze, Xavier<\/strong>; Mikami, Masayoshi. First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification<\/em>. In: Physical review. B, Condensed matter and materials physics<\/em>, Vol. 93, no. 15, p. 155111 (2016). doi:10.1103\/PhysRevB.93.155111. http:\/\/hdl.handle.net\/2078.1\/183061<\/a><\/p>\n\n\n\n

Van Troeye, Beno\u00eet; Torrent, Marc; Gonze, Xavier<\/strong>. Interatomic force constants including the DFT-D dispersion contribution<\/em>. In: Physical review. B, Condensed matter and materials physics<\/em>, Vol. 93, no. 14, p. 144304 (2016). doi:10.1103\/PhysRevB.93.144304. http:\/\/hdl.handle.net\/2078.1\/173532<\/a><\/p>\n\n\n\n

Laflamme Janssen, Jonathan; Gillet, Yannick; Ponc\u00e9, Samuel; Martin, Alexandre; Torrent, Marc; Gonze, Xavier<\/strong>. Precise effective masses from density functional perturbation theory<\/em>. In: Physical review. B, Condensed matter and materials physics<\/em>, Vol. 93, no. 20, p. 205147 (2016).
doi:10.1103\/PhysRevB.93.205147. http:\/\/hdl.handle.net\/2078.1\/174483<\/a><\/p>\n\n\n\n

Gonze, Xavier<\/strong>; 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.; C\u00f4t\u00e9, 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, St\u00e9phane; Levitt, A.; Lherbier, Aur\u00e9lien; Liu, F.; Luka\u010devi\u0107, I.; Martin, A.; Martins, C.; Oliveira, M.J.T.; Ponc\u00e9, 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, Beno\u00eet; Verstraete, M.J.; Waroquiers, David; Wiktor, J.; Xu, B.; Zhou, A.; Zwanziger, J.W.. Recent developments in the ABINIT software package<\/em>. In: Computer Physics Communications<\/em>, Vol. 205, no. – , p. 106-131 (2016). doi:10.1016\/j.cpc.2016.04.003. http:\/\/hdl.handle.net\/2078.1\/174586<\/a><\/p>\n\n\n\n

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<\/strong>; 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<\/em>. In: Science<\/em>, Vol. 351, no.6280, p. aad3000-aad3000 (2016). doi:10.1126\/science.aad3000. http:\/\/hdl.handle.net\/2078.1\/173067<\/a><\/p>\n\n\n\n

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

Ponc\u00e9, Samuel; Jia, Yongchao; Giantomassi, Matteo; Mikami, Masayoshi; Gonze, Xavier<\/strong>. Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles<\/em>. In: The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces<\/em>, Vol. 120, no.7, p. 4040-4047 (2016). doi:10.1021\/acs.jpcc.5b12361. http:\/\/hdl.handle.net\/2078.1\/183031<\/a><\/p>\n\n\n\n

Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier<\/strong>; Yang, Yonh; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong. When Density Functional Approximations Meet Iron Oxides<\/em>. In: Journal of Chemical Theory and Computation<\/em>, Vol. 12, no.10, p. 5132\u20135144 (August 17, 2016). doi:10.1021\/acs.jctc.6b00640. http:\/\/hdl.handle.net\/2078.1\/183091<\/a><\/p>\n\n\n\n

2015<\/strong><\/p>\n\n\n\n

Antonius, G.; Ponc\u00e9, Samuel; Lantagne-Hurtubise, E.; Auclair, G.; Gonze, Xavier<\/strong>; C\u00f4t\u00e9, M.. Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure<\/em>. In: Physical review. B, Condensed matter and materials physics<\/em>, Vol. 92, no.8, p. 085137 (2015). doi:10.1103\/PhysRevB.92.085137. http:\/\/hdl.handle.net\/2078.1\/167907<\/a><\/p>\n\n\n\n

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

Gonze, Xavier<\/strong>. Le prix Nobel de Physique 2014 : \u201cEt la lumi\u00e8re fut !\u201d<\/em>. In: Revue des Questions Scientifiques<\/em>, Vol. 186, no.4, p. 495-518 (2015). http:\/\/hdl.handle.net\/2078.1\/171802<\/a><\/p>\n\n\n\n

Marini, Andrea; Ponc\u00e9, Samuel; Gonze, Xavier<\/strong>. Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point<\/em>. In: Physical review. B, Condensed matter and materials physics<\/em>, Vol. 91, no.22, p. 224310 (2015).
doi:10.1103\/PhysRevB.91.224310. http:\/\/hdl.handle.net\/2078.1\/167906<\/a><\/p>\n\n\n\n

Ponc\u00e9, Samuel; Gillet, Yannick; Laflamme Janssen, Jonathan; Marini, Andrea; Verstraete, Matthieu; Gonze, Xavier<\/strong>. Temperature dependence of the electronic structure of semiconductors and insulators<\/em>. In: Journal of Chemical Physics<\/em>, Vol. 143, p. 102813 (2015). doi:10.1063\/1.4927081. http:\/\/hdl.handle.net\/2078.1\/163793<\/a><\/p>\n\n\n\n

2014<\/strong><\/p>\n\n\n\n

Miglio, Anna; Saniz, R.; Waroquiers, David; Stankovski, Martin; Giantomassi, Matteo; Hautier, Geoffroy; Rignanese, Gian-Marco; Gonze, Xavier<\/strong>. Computed electronic and optical properties of SnO2 under compressive stress<\/em>. In: Optical Materials<\/em>, 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<\/a><\/p>\n\n\n\n

Bruneval, Fabien; Crocombette, Jean-Paul; Gonze, Xavier<\/strong>; Dorado, Boris; Torrent, Marc; Jollet, Fran\u00e7ois. Consistent treatment of charged systems within periodic boundary conditions: The projectoraugmented-wave and pseudopotential methods revisited<\/em>. In: Physical review. B, Condensed matter and materials physics<\/em>, Vol. 89, no.4, p. 045116 1-13 (2014).
doi:10.1103\/PhysRevB.89.045116. http:\/\/hdl.handle.net\/2078.1\/137947<\/a><\/p>\n\n\n\n

Van Troeye, Beno\u00eet; Gillet, Yannick; Ponc\u00e9, Samuel; Gonze, Xavier<\/strong>. First-principles characterization of the electronic and optical properties of hexagonal LiIO3<\/em>. In: Optical Materials<\/em>, Vol. 36, p. 1494-1501 (2014). doi:10.1016\/j.optmat.2014.04.009. http:\/\/hdl.handle.net\/2078.1\/144385<\/a><\/p>\n\n\n\n

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

Geadah-Antonius, Gabriel; Ponc\u00e9, Samuel; Boulanger, Paul; C\u00f4t\u00e9, Michel; Gonze, Xavier<\/strong>. Many-Body Effects on the Zero-Point Renormalization of the Band Structure<\/em>. In: Physical Review Letters<\/em>, Vol. 112, no.21, p. 215501 (2014). doi:10.1103\/PhysRevLett.112.215501. http:\/\/hdl.handle.net\/2078.1\/153908<\/a><\/p>\n\n\n\n

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

Ponc\u00e9, Samuel; Geadah-Antonius, Gabriel; Gillet, Yannick; Boulanger, Paul; Laflamme Janssen, Jonathan; Marini, Andrea; C\u00f4t\u00e9, Michel; Gonze, Xavier<\/strong>. Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation<\/em>. In: Physical Review B<\/em>, Vol. 90, no. 21, p. 214304. doi:10.1103\/PhysRevB.90.214304. http:\/\/hdl.handle.net\/2078.1\/153901<\/a><\/p>\n\n\n\n

Ponc\u00e9, Samuel; Antonius, G.; Boulanger, P.; Cannuccia, E.; Marini, A.; C\u00f4t\u00e9, M.; Gonze, Xavier<\/strong>. Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron\u2013phonon coupling and zero-point motion correction to the gap between ABINIT and QE\/Yambo<\/em>. In: Computational Materials Science<\/em>, Vol. 83, p. 341-348 (2014). doi:10.1016\/j.commatsci.2013.11.031. http:\/\/hdl.handle.net\/2078.1\/135974<\/a><\/p>\n\n\n\n

2013<\/strong><\/p>\n\n\n\n

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

Waroquiers, David; Lherbier, Aur\u00e9lien; Miglio, Anna; Stankovski, Martin; Ponc\u00e9, Samuel; Oliveira, M.J.T.; Giantomassi, Matteo; Rignanese, Gian-Marco; Gonze, Xavier<\/strong>. Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory<\/em>. In: Physical Review B – Condensed Matter and Materials Physics<\/em>, Vol. 87, no.7, p. 075121 (2013).
doi:10.1103\/PhysRevB.87.075121. http:\/\/hdl.handle.net\/2078.1\/128174<\/a><\/p>\n\n\n\n

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

Restrepo-Guti\u00e9rrez, Oscar Antonio; Gonze, Xavier<\/strong>; Bertrand, Patrick; Delcorte, Arnaud. Computer simulations of cluster impacts : effect of the atomic masses of the projectile and target<\/em>. In: Physical Chemistry Chemical Physics<\/em>, Vol. 15, p. 7621-7627 (25 Feb 2013).
doi:10.1039\/C3CP50346A. http:\/\/hdl.handle.net\/2078.1\/129183<\/a><\/p>\n\n\n\n

Ponc\u00e9, Samuel; Bertrand, Bruno; Smet , P.F.; Poelman, D.; Mikami, M.; Gonze, Xavier<\/strong>. First-principles and experimental characterization of the electronic and opticalproperties of CaS and CaO<\/em>. In: Optical Materials<\/em>, Vol. 35, p. 1477-1480 (2013). doi:10.1016\/j.optmat.2013.03.001. http:\/\/hdl.handle.net\/2078.1\/127716<\/a><\/p>\n\n\n\n

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

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

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

Bertrand, Bruno; Ponc\u00e9, Samuel; Waroquiers, David; Stankovski, Martin; Giantomassi, Matteo; Mikami, M.; Gonze, Xavier<\/strong>. Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application<\/em>. In: Physical Review B<\/em>, Vol. 88, no.7, p. 075136 1-10 (2013).
doi:10.1103\/PhysRevB.88.075136. http:\/\/hdl.handle.net\/2078.1\/134379<\/a><\/p>\n\n\n\n

Oliveira, M.; Gonze, Xavier<\/strong>. Spin\u2013orbit effects in the bismuth atom and dimer: tight-binding and density functional theorycomparison<\/em>. In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical<\/em>, Vol. 46, p. 095101 (16 April 2013).
doi:10.1088\/0953-4075\/46\/9\/095101. http:\/\/hdl.handle.net\/2078.1\/129184<\/a><\/p>\n\n\n\n

2012<\/strong><\/p>\n\n\n\n

Leroux, St\u00e9phane; Gonze, Xavier<\/strong>. Accurate quantum-mechanical evaluation of the electric polarization of periodic solids using a multi-step method<\/em>. In: Computational Materials Science<\/em>, Vol. 63, p. 312-318 (2012). doi:10.1016\/j.commatsci.2012.06.022. http:\/\/hdl.handle.net\/2078\/123827<\/a><\/p>\n\n\n\n

Miglio, Anna; Waroquiers, David; Antonius, G.; Giantomassi, Matteo; Stankovski, Martin; C\u00f4t\u00e9, M.; Gonze, Xavier<\/strong>; Rignanese, Gian-Marco. Effects of plasmon pole models on the G0W0 electronic structure of various oxides<\/em>. In: European Physical Journal B<\/em>, Vol. 85, no. 9, p. 322 (2012).
doi:10.1140\/epjb\/e2012-30121-4. http:\/\/hdl.handle.net\/2078\/117295<\/a><\/p>\n\n\n\n

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

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

Avendano Franco, Guillermo; Piraux, Bernard; Gr\u00fcning, Myrta; Gonze, Xavier<\/strong>. Time-dependent density functional theory study of charge transfer in collisions<\/em>. In: Theoretical Chemistry Accounts<\/em>, no. 131, p. 10 (2012).
doi:10.1007\/s00214-012-1289-5. http:\/\/hdl.handle.net\/2078\/123759<\/a><\/p>\n\n\n\n

Espejo, C.; Rangel Gordillo, Tonatiuh; Pouillon, Y.; Romero, A.H.; Gonze, Xavier<\/strong>. Wannier functions approach to van der Waals interactions in ABINIT<\/em>. In: Computer Physics Communications<\/em>, Vol. 183, p. 480-485 (2012). doi:10.1016\/j.cpc.2011.11.003. http:\/\/hdl.handle.net\/2078\/123806<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

Xavier Gonze\u2019s google scholar page is here.Publications prior 2012 are not mentioned in this list. 2025 Bouquiaux, Julien; Giantomassi, Matteo; Ponc\u00e9, Samuel; Jia, Yongchao; Mikami, Masayoshi & Gonze, Xavier Lumabi : a Python package to streamline the computation of phonon-resolved … Continuer la lecture →<\/span><\/a><\/p>\n","protected":false},"author":23,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-3013","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/pages\/3013","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/users\/23"}],"replies":[{"embeddable":true,"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/comments?post=3013"}],"version-history":[{"count":55,"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/pages\/3013\/revisions"}],"predecessor-version":[{"id":4103,"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/pages\/3013\/revisions\/4103"}],"wp:attachment":[{"href":"https:\/\/perso.uclouvain.be\/xavier.gonze\/wp-json\/wp\/v2\/media?parent=3013"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}