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Xavier Gonze

Institute of Condensed Matter and Nanosciences

77H-index
437Paper Count
3.5WCitation Count
Published Papers 143
Publication Date
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Anisotropic temperature-dependent lattice parameters and elastic constants from first principles
errnpj Computational Materials
IF11.9
err2025-08-22
err0
errOAAI
errSamare Rostami; Matteo Giantomassi; Xavier Gonze
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SbIV; an Unusual Player in 2D Spintronic Devices
errACS Nano
IF16
err2025-07-17
err0
PREAI
errChristian Tantardini; Maryam Azizi; Tariq Altalhi; Alexander G. Kvashnin; Alessio Filippetti; Carlo Gatti; Boris I. Yakobson; Xavier Gonze
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Precision benchmarks for solids: G0W0 calculations with different basis sets
errCOMPUTATIONAL MATERIALS SCIENCE
IF3.3
err2025-02-01
err0
PREAI
errAzizi, Maryam; Delesma, Francisco A.; Giantomassi, Matteo; Zavickis, Davis; Kuisma, Mikael; Thyghesen, Kristian; Golze, Dorothea; Buccheri, Alexander; Zhang, Min-Ye; Rinke, Patrick; Draxl, Claudia; Gulans, Andris; Gonze, Xavier
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errSave
Approximations in first-principles volumetric thermal expansion determination
errPHYSICAL REVIEW B
IF3.7
err2024-07-09
err1
errOAAI
errRostami, S.; Gonze, X.
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errSave
Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
errPHYSICAL REVIEW B
IF3.7
err2024-06-03
err3
PREAI
errAzizi, Maryam; Wilhelm, Jan; Golze, Dorothea; Delesma, Francisco A.; Panades-Barrueta, Ramon L.; Rinke, Patrick; Giantomassi, Matteo; Gonze, Xavier
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errSave
Polarons in the cubic generalized Fröhlich model: Spontaneous symmetry breaking
errPHYSICAL REVIEW B
IF3.7
err2024-05-02
err0
errOAAI
errVasilchenko, Vasilii; Gonze, Xavier
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errSave
Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2024-02-01
err1
errOAAI
errTantardini, Christian; Ilias, Miroslav; Giantomassi, Matteo; Kvashnin, Alexander G.; Pershina, Valeria; Gonze, Xavier
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Variational density functional perturbation theory for metals
errPHYSICAL REVIEW B
IF3.7
err2024-01-30
err4
errOAAI
errGonze, Xavier; Rostami, Samare; Tantardini, Christian
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High-throughput analysis of Frohlich-type polaron models
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2023-08-18
err2
errOAAI
errde Melo, Pedro Miguel M. C.; de Abreu, Joao C. C.; Guster, Bogdan; Giantomassi, Matteo; Zanolli, Zeila; Gonze, Xavier; Verstraete, Matthieu J. J.
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A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications
errCHEMISTRY OF MATERIALS
IF7
err2023-07-06
err7
errOAAI
errBouquiaux, Julien; Ponce, Samuel; Jia, Yongchao; Miglio, Anna; Mikami, Masayoshi; Gonze, Xavier
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Large cylindrical polaron in orthorhombic SnSe: A theoretical study
errPHYSICAL REVIEW MATERIALS
IF3.4
err2023-06-30
err2
PREAI
errGuster, Bogdan; Vasilchenko, Vasilii; Azizi, Maryam; Giantomassi, Matteo; Gonze, Xavier
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errSave
Orbital magnetism and chemical shielding in the projector augmented-wave formalism
errPHYSICAL REVIEW B
IF3.7
err2023-04-28
err2
PREAI
errZwanziger, J. W.; Torrent, M.; Gonze, X.
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errSave
Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fr?hlich model
errPHYSICAL REVIEW B
IF3.7
err2023-03-30
err6
errOAAI
errBrousseau-Couture, Veronique; Gonze, Xavier; Cote, Michel
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Electronic Properties of Functionalized Diamanes for Field-Emission Displays
errACS APPLIED MATERIALS & INTERFACES
IF8.2
err2023-03-16
err6
errOAAI
errTantardini, Christian; Kvashnin, Alexander G.; Azizi, Maryam; Gonze, Xavier; Gatti, Carlo; Altalhi, Tariq; Yakobson, Boris I.
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Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-09-13
err13
errOAAI
errGonze, Xavier; Seddon, Benjamin; Elliott, James A.; Tantardini, Christian; V. Shapeev, Alexander
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errSave
Zero-point lattice expansion and band gap renormalization: Gruneisen approach versus free energy minimization
errPHYSICAL REVIEW B
IF3.7
err2022-08-29
err6
errOAAI
errBrousseau-Couture, Veronique; Godbout, Emile; Cote, Michel; Gonze, Xavier
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errSave
Variational polaron equations applied to the anisotropic Fr?hlich model
errPHYSICAL REVIEW B
IF3.7
err2022-06-07
err7
errOAAI
errVasilchenko, Vasilii; Zhugayevych, Andriy; Gonze, Xavier
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errSave
Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22
errADVANCED MATERIALS
IF26.8
err2022-06-03
err13
errOAAI
errSemenok, 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
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First-principles investigation of CZTS Raman spectra
errPHYSICAL REVIEW MATERIALS
IF3.4
err2022-03-22
err7
PREAI
errRamkumar, S. P.; Petretto, G.; Chen, W.; Miranda, H. P. C.; Gonze, X.; Rignanese, G-M
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errSave
Frohlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands (vol 104, 235123, 2021)
errPHYSICAL REVIEW B
IF3.7
err2022-03-11
err4
errOAAI
errGuster, Bogdan; Melo, Pedro; Martin, Bradley A. A.; Brousseau-Couture, Veronique; de Abreu, Joao C.; Miglio, Anna; Giantomassi, Matteo; Cote, Michel; Frost, Jarvist M.; Verstraete, Matthieu J.; Gonze, Xavier
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Research Directions

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Co-authors
Cooperation Journals
G
Gerbrand Ceder
H-index: 166 · Papers: 1.1K
S
Steven G. Louie
H-index: 157 · Papers: 1.2K
M
Mauricio Terrones
H-index: 131 · Papers: 1.0K
M
M. Cardona
H-index: 125 · Papers: 1.3K
B
Boris I. Yakobson
H-index: 121 · Papers: 656
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