Xavier Gonze
SST/EPL Ecole polytechnique de Louvain (EPL)
SST/IMCN Institute of Condensed Matter and Nanosciences (IMCN)
SST/IMCN/MODL Modelling (MODL)
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Sandu, Georgiana ; Coulombier, Michaël ; Kumar, Vishank ; Kassa, Hailu Gebru ; Avram, Ionel ; Ye, Ran ; Stopin, A. ; Bonifazi, D. ; Gohy, Jean-François ; Leclère, Philippe ; Gonze, Xavier ; Pardoen, Thomas ; Vlad, Alexandru ; Melinte, Sorin. Kinked silicon nanowires-based electrode configuration for lithium-ion batteries. E-MRS 2017 Spring Meeting (Strasbourg (France), du 22/05/2017 au 26/05/2017) (Soumis).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Gillet, Yannick ; Draxl, Claudia ; Gonze, Xavier. First-Principles Study of Frequency-Dependent Resonant Raman Scattering. Invited Seminar in University of Luxembourg (Luxembourg, 17/05/2016).
Gillet, Yannick ; Draxl, Claudia ; Gonze, Xavier. First-Principles Study of Frequency-Dependent Resonant Raman Scattering. Invited seminar at TCM, Cavendish Lab, University of Cambridge (Cambridge, 27/04/2016).
Gillet, Yannick ; Kontur, Stefan ; Giantomassi, Matteo ; Draxl, Claudia ; Gonze, Xavier. First-Principles Study of Frequency-Dependent Resonant Raman Scattering. APS March Meeting 2016 (Baltimore, 16/03/2016).
Gillet, Yannick ; Kontur, Stefan ; Giantomassi, Matteo ; Draxl, Claudia ; Gonze, Xavier. First-Principles Study of Frequency-Dependent Resonant Raman Scattering. Invited Seminar in University California Santa-Barbara (UCSB) (Santa-Barbara, California, 21/03/2016).
Gillet, Yannick ; Giantomassi, Matteo ; Botello Mendez, Andrés Rafael ; Charlier, Jean-Christophe ; Gonze, Xavier. First-principles Study of Resonant Raman Scattering Including Exciton-Phonon Interaction. PhD Students Day 2016 (Louvain-la-Neuve, 20/05/2016).
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.
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.
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).
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.
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.
Gillet, Yannick ; Abreu Araujo, Flavio ; Gonze, Xavier. AbinitGUI : what's up, doc ?. 7th Abinit Developer Workshop 2015 (Liège (Belgium), du 28/04/2015 au 30/04/2015).
Laflamme Janssen, Jonathan ; Gonze, Xavier. Accurate effective masses from first principles. APS March Meeting 2015 (San Antonio, TX, USA, du 02/03/2015 au 06/03/2015).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Efficient Trilinear Interpolation Technique for Bethe-Salpeter Calculations of Optical Spectra. 7th Abinit Developer Workshop 2015 (Liège, du 28/04/2015 au 30/04/2015).
Gillet, Yannick ; Kontur, Stefan ; Giantomassi, Matteo ; Draxl, Claudia ; Gonze, Xavier. First-principles study of frequency-dependent Resonant Raman Scattering in solids. PhD Students' Day (Louvain-la-Neuve, 22/05/2015).
Gillet, Yannick ; Kontur, Stefan ; Giantomassi, Matteo ; Draxl, Claudia ; Gonze, Xavier. First-principles study of frequency-dependent Resonant Raman scattering. CECAM Workshop "Electron-vibration coupling : theoretical and numerical challenges" (Lausanne, du 27/05/2015 au 29/05/2015).
Gillet, Yannick ; Kontur, Stefan ; Giantomassi, Matteo ; Draxl, Claudia ; Gonze, Xavier. First-principles study of frequency-dependent Resonant Raman scattering. Psi-k Conference 2015 (San Sebastian (Spain), du 06/09/2015 au 10/09/2015).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier ; Kontur, Stefan ; Draxl, Claudia. First-principles study of second-order Resonance Raman scattering of silicon. Electron-phonon Meeting (Rome, du 14/01/2015 au 16/01/2015).
Hautier, Geoffroy ; Miglio, Anna ; Varley, J. ; Lordi, V. ; Ceder, G. ; Rignanese, Gian-Marco ; Gonze, Xavier. Highthroughput computational search for high mobility p and n-type transparent oxides. Materials Research Society Spring meeting (San Francisco, USA,, April 2015).
Hautier, Geoffroy ; Miglio, Anna ; Varley, J. ; Lordi, V. ; Ceder, G. ; Rignanese, Gian-Marco ; Gonze, Xavier. Highthroughput computational search for high mobility transparent conducting oxides. International conference on Combinatorial Materials Research (Ghent, Belgium, du 02/06/2015 au 04/06/2015).
Hautier, Geoffroy ; Bhatia, A. ; Nilgianskul, T. ; Miglio, Anna ; Kim, H. J. ; Kim, K. H. ; Rignanese, Gian-Marco ; Gonze, Xavier ; Suntivich, J.. Identification of a New High Mobility P-Type Transparent Perovskite Oxide through High-Throughput Computational Screening. Materials Research Society (MRS) Fall (Boston, USA, 12/2015).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Novel Trilinear Interpolation Technique to Improve the Convergence Rate of Bethe-Salpeter Calculations. CECAM Workshop "Electron-vibration coupling : theoretical and numerical challenges" (Lausanne, du 27/05/2015 au 29/05/2015).
Poncé, Samuel ; Gillet, Yannick ; Laflamme Janssen, Jonathan ; Marini, Andrea ; Verstraete, Matthieu ; Gonze, Xavier. Temperature Dependence of the Electronic Structure of Semiconductors and Insulators. CECAM Workshop "Electron-vibration coupling : theoretical and numerical challenges" (Lausanne, du 27/05/2015 au 29/05/2015).
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.
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.
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.
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.
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.
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.
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.
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.
Marini, Andrea ; Poncé, Samuel ; Cannuccia, Elena ; Gonze, Xavier. A ManyBody approach to the electronphonon problem based on a rigorous merging with DensityFunctional and DensityFunctional Perturbation Theory. Electron-Vibration ETSF Internal Meeting (Zeuthen – Germany, du 07/04/2014 au 08/04/2014).
Laflamme Janssen, Jonathan ; Gonze, Xavier. Accurate effective masses from first principles. 19th European Theoretical Spectroscopy Facility Workshop on Electronic Excitations (Zaragoza, Spain, du 23/09/2014 au 26/09/2014).
Poncé, Samuel ; Giantomassi, Matteo ; Mikami, Masayoshi ; Gonze, Xavier. Electronic structure of Eu-doped Ba-Si oxynitrides for w-LED application. The International Conference on Luminescence (Wroclaw (Poland), du 13/07/2014 au 18/07/2014).
Poncé, Samuel ; Giantomassi, Matteo ; Mikami, Masayoshi ; Gonze, Xavier. Electronic structure of Eu-doped Ba-Si oxynitrides for w-LED application. IMCN Ph.D. Student's day (Louvain-la-Neuve - Belgium, 23/05/2014).
Hautier, Geoffroy ; Miglio, Anna ; Waroquiers, David ; Rignanese, Gian-Marco ; Gonze, Xavier. Finding the lowest electron effective mass oxides through high-throughput computing. Materials Research Society Fall meeting (Boston, USA, December 2014).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. First-principles study of excitonic effects in Raman intensities. DPG Spring Meeting (Dresden (Germany), du 30/03/2014 au 04/04/2014).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. First-principles study of resonant Raman intensities in semiconductors: the role of excitonic effects. ETSF electron-phonon collaboration team meeting (Berlin (Germany), du 06/04/2014 au 08/04/2014).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier ; Kontur, Stefan ; Draxl, Claudia. First-principles study of resonant Raman intensities in semiconductors: the role of excitonic effects. Seminar at the Humboldt-Universitat zu Berlin (Berlin, 07/07/2014).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier ; Kontur, Stefan ; Draxl, Claudia. First-principles study of second-order Resonance Raman scattering. Seminar at the Humboldt-Universitat zu Berlin (Berlin, 27/10/2014).
Hautier, Geoffroy ; Miglio, Anna ; Varley, Joel ; Ceder, Gerbrand ; Rignanese, Gian-Marco ; Gonze, Xavier. Identification and design of low hole effective mass p-type transparent conducting oxides through high-throughput computing. Materials Research Society (MRS) (San Francisco, USA, 01/04/2014).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Novel Trilinear Interpolation Technique to Improve the Convergence Rate of Bethe-Salpeter Calculations. ETSF Young Researchers' Meeting 2014: evolution of ab-initio methods for condensed matter - connection with experiments and industry (Roma (Italy), du 12/05/2014 au 16/05/2014).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Novel Trilinear Interpolation Technique to Improve the Convergence Rate of Bethe-Salpeter Calculations. PhD students Day 2014 (Louvain-la-Neuve, 23/05/2014).
Poncé, Samuel ; Geadah-Antonius, Gabriel ; Gillet, Yannick ; Boulanger, Paul ; Marini, Andrea ; Mikami, Masayoshi ; Gonze, Xavier. Temperature dependence in Abinit. Abinit core-developper meeting (Paris - France, 04/06/2014).
Gillet, Yannick ; Abreu Araujo, Flavio ; Gonze, Xavier. Update on the Abinit GUI. Abinit Core Developers meeting (Paris, 04/06/2015).
Hautier, Geoffroy ; Miglio, Anna ; Varley, Joel ; Ceder, Gerbrand ; Rignanese, Gian-Marco ; Gonze, Xavier. What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis.. American Chemical Society Spring Meeting (Dallas, USA, 01/03/2014).
Poncé, Samuel ; Geadah-Antonius, Gabriel ; Boulanger, Paul ; Cannuccia, Elena ; Marini, Andrea ; Côté, Michel ; Gonze, Xavier. Zero-point motion effect on the bandgap of diamond: validation of codes. DPG Spring Meeting (Dresden, Germany, du 30/03/2014 au 04/04/2014).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Hautier, Geoffroy ; Miglio, Anna ; Ceder, G. ; Rignanese, Gian-Marco ; Gonze, Xavier. A High-Throughput Computational Search for New Transparent Conducting Oxides. American Physical Society March Meeting 2013 (Baltimore, USA).
Rignanese, Gian-Marco ; Hautier, Geoffroy ; Miglio, Anna ; Gonze, Xavier ; Ceder, G.. Accelerating materials discovery with ab initio methods through high-throughput and data mining. GDR Code Développement Formalisme (CoDFT): Des approches semi-empiriques à la Théorie de la Fonctionnelle de la Densité et au-delà (Guidel-les-Bains, France).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Bethe-Salpeter methodology and resonant Raman spectroscopy. "6th International ABINIT developer workshop 2013" (Dinard, France, du 15/04/2013 au 18/04/2013).
Bui, Thanh Nhan ; Raskin, Jean-Pierre ; Malet, L. ; Godet, S. ; Rodrigues Martins, Frederico ; Faniel, Sébastien ; Gonze, Xavier ; Cabosart, Damien ; Hackens, Benoît. Dependence of the electronic transport on the microstructure in annealed Bi thin films. APS March Meeting (Baltimore, US).
Poncé, Samuel ; Gillet, Yannick ; Giantomassi, Matteo ; Verstraete, Matthieu ; Gonze, Xavier. Electron-phonon matrices and symmetries in Abinit. Abinit core-developer meeting (Louvain-la-Neuve – Belgium, 11/12/2013).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Excitonic effects in Raman intensities : an ab initio study. “ETSF Young Researchers’ Meeting 2013 - Beyond density-functional theory – Experimental and industrial connection” (Budapest, Hungary, du 20/05/2013 au 24/05/2013).
Hautier, Geoffroy ; Miglio, Anna ; Ceder, G. ; Rignanese, Gian-Marco ; Gonze, Xavier. Finding low hole effective mass p-type Transparent Conducting Oxides through high-throughput computing. European Congress and Exhibition on Advanced Materials and Processes (Sevilla, Spain).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. First-principles study of excitonic effects in Raman intensities. “18th ETSF Workshop on Electronic Excitations - Applications to functional and energy materials” (Luxembourg, Grand Duché du Luxembourg, du 01/10/2013 au 04/10/2013).
Hautier, Geoffroy ; Miglio, Anna ; Rignanese, Gian-Marco ; Ceder, G. ; Gonze, Xavier. How to design low hole effective mass p-type transparent conducting oxides? A high-throughput computational analysis. MRS Spring Meeting (San Francisco, USA).
Hautier, Geoffroy ; Miglio, Anna ; Ceder, G. ; Rignanese, Gian-Marco ; Gonze, Xavier. Identification and design of novel p-type Transparent Conducting Oxides through high-throughput computing. European Materials Research Society Spring Meeting 2013 (Strasbourg, France).
Hautier, Geoffroy ; Miglio, Anna ; Varley, J. ; Ceder, G. ; Rignanese, Gian-Marco ; Gonze, Xavier. Identification of Low Hole Effective Mass Novel P-Type Transparent Conducting Oxides by High-Throughput Computing. Materials Research Society (MRS) Fall meeting (Boston, USA).
Hautier, Geoffroy ; Miglio, Anna ; Ceder, G. ; Rignanese, Gian-Marco ; Gonze, Xavier. Identification of Low Hole Effective Mass Novel p-type Transparent Conducting Oxides by High-Throughput Computing. European Theoretical Spectroscopy Facility (ETSF) workshop (Luxembourg, Grand-Duché du Luxembourg).
Marini, Andrea ; Poncé, Samuel ; Cannuccia, Elena ; Gonze, Xavier. On the merging of DF(P)T and Many-Body Perturbation theory: a practical scheme. 18th ETSF Workshop on Electronic Excitations (Luxembourg city – Luxembourg, du 01/10/2013 au 04/10/2013).
Poncé, Samuel ; Bertrand, Bruno ; Waroquiers, David ; Stankovski, Martin ; Giantomassi, Matteo ; Mikami, Masayoshi ; Gonze, Xavier. Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application. Physics and the Energy Challenge (Brussels – Belgium, 20/04/2013).
Poncé, Samuel ; Bertrand, Bruno ; Waroquiers, David ; Stankovski, Martin ; Giantomassi, Matteo ; Mikami, Masayoshi ; Gonze, Xavier. Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application. 6 th International Abinit Developer Workshop (Dinard – France, du 15/04/2013 au 19/04/2013).
Geadah-Antonius, Gabriel ; Poncé, Samuel ; Côté, Michel ; Gonze, Xavier. The Zero-Point Renormalization in Diamond. APS March meeting (Baltimore – USA , du 18/03/2013 au 22/03/2013).
Geadah-Antonius, Gabriel ; Poncé, Samuel ; Boulanger, Paul ; Côté, Michel ; Gonze, Xavier. The Zero-Point Renormalization in Diamond. CAP Annual meeting ( Montreal – Canada, du 27/05/2013 au 31/05/2013).
Antonius, G. ; Côté, M. ; Giantomassi, Matteo ; Gonze, Xavier ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Stankovski, Martin ; Waroquiers, David. Towards high-throughput ab initio calculations using ABINIT. 6th International ABINIT Developer Workshop (Dinard, France).
Poncé, Samuel. Validation based on electron-phonon matrix element in Abinit and PWSCF/Yambo. 6 th International Abinit Devel- oper Workshop (Dinard, France, du 15/04/2013 au 19/04/2013).
Poncé, Samuel ; Geadah-Antonius, Gabriel ; Marini, Andrea ; Côté, Michel ; Gonze, Xavier. Validation of calculations based on electron-phonon matrix element in Abinit and PWSCF/Yambo. 10th ETSF Young Researcher’s Meeting (Budapest – Hungary, du 20/05/2013 au 24/05/2013).
Poncé, Samuel ; Geadah-Antonius, Gabriel ; Boulanger, Paul ; Cannucia, Elena ; Marini, Andrea ; Côté, Michel ; Gonze, Xavier. Validation of the zero-point motion calculations and many-body effects in diamond. Electron-phonon Meeting (Louvain-la-Neuve – Belgiumµ, 23/08/2013).
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.
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.
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.
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.
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.
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.
Poncé, Samuel ; Gonze, Xavier ; Bertrand, Bruno ; Smet , Philippe ; Poelman, Dirk ; Mikami, Masayoshi. Ab initio and experimental study of the optical properties of alkaline-earth chalcogenide. Photoluminescence in rare earths: photonic materials and device (Kyoto – Japan, du 26/3/2012 au 30/03/2012).
Poncé, Samuel ; Bertrand, Bruno ; Smet, Philippe ; Poelman, Dirk ; Mikami, Masayoshi ; Gonze, Xavier. Ab-initio and experimental study of the optical properties of alkaline-earth chalcogenides. Ph.D. Students’ Day (Louvain-la-Neuve – Belgium, 01/06/2012).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Frequency dependent Raman spectrum of silicon from first principles. “17th ETSF Workshop on Electronic Excitations - Advanced Green function methods” (Coimbra, Portugal, du 01/10/2012 au 04/10/2012).
Gillet, Yannick ; Giantomassi, Matteo ; Gonze, Xavier. Frequency dependent Raman spectrum of silicon from first principles. CECAM : “Response treatment for the dynamical properties of materials with the ABINIT package” (Zürich, Switzerland, du 22/10/2012 au 26/10/2012).
Hautier, Geoffroy ; Miglio, Anna ; Rignanese, Gian-Marco ; Gonze, Xavier ; Jain, A. ; Persson, K. ; Ong, S.P. ; Ceder, G.. High-throughput ab initio computations for materials discovery and the Materials project Database. European Theoretical Spectroscopy Facility (ETSF) workshop (Coimbra, Portugal).
Gonze, Xavier ; Verstraete, Matthieu ; Audouze, C. ; Torrent, M. ; Jollet, F.. Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit. In: AIP Conference Proceedings, Vol. 1504, p. 944-947 (2013). doi:10.1063/1.4771852.
Poncé, Samuel ; Stankovski, Martin ; Marini, Andrea ; Geadah-Antonius, Gabriel ; Côté, Michel ; Gonze, Xavier. Successes and problems of verication and validation: electron-phonon and pseudopotentials comparisons. 7th ETSF Workshop on Electronic Excitations (Coimbra - Portugal, du 02/10/2012 au 05/10/2012).
Poncé, Samuel ; Stankovski, Martin ; Rignanese, Gian-Marco ; Geadah-Antonius, Gabriel ; Côté, Michel ; Gonze, Xavier. Successes and problems of verification and validation: electron-phonon and pseudopotentials comparisons. Validation and Verification in Electronic-Structure calculations: state of the art and perspective (Lausanne – Switzerland, du 05/09/2012 au 07/09/2012).
Poncé, Samuel ; Stankovski, Martin ; Marini, Andrea ; Geadah-Antonius, Gabriel ; Côté, Michel ; Gonze, Xavier. Validation based on electron-phonon matrix element in Abinit and PWSCF/Yambo/EPW. 9th ETSF Young Researcher's Meeting [also part of the local organizing committee] (Brussels - Belgium, du 21/05/2012 au 25/05/2012).
Peelaers, H. ; Partoens, B. ; Giantomassi, Matteo ; Rangel, Tonatiuh ; Goossens, E. ; Rignanese, Gian-Marco ; Gonze, Xavier ; Peeters, F.M.. Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts. In: Physical review. B, Condensed matter and materials physics, Vol. 83, no. 4, p. 045306 (2011). doi:10.1103/PhysRevB.83.045306.
Gonze, Xavier ; Zwanziger, J. W.. Density-operator theory of orbital magnetic susceptibility in periodic insulators. In: Physical review b, Vol. 84, no. 6, p. 064445: 1-5 (2011). doi:10.1103/PhysRevB.84.064445.
Stankovski, Martin ; Antonius, G. ; Waroquiers, David ; Miglio, Anna ; Dixit, H. ; Sankaran, Kiroubanand ; Giantomassi, Matteo ; Gonze, Xavier ; Côté, M. ; Rignanese, Gian-Marco. G0W0 band gap of ZnO: Effects of plasmon-pole models. In: Physical Review B, Vol. 84, no. 24, p. 241201 (2011). doi:10.1103/PhysRevB.84.241201.
Gruning, Myrta ; Marini, Andrea ; Gonze, Xavier. Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems. In: Computational materials science, Vol. 50, no. 7, p. 2148-2156 (2011). doi:10.1016/j.commatsci.2011.02.021.
Pouillon, Yann ; Beuken, Jean-Michel ; Deutsch, Thierry ; Torrent, Marc ; Gonze, Xavier. Organizing Software Growth and Distributed Development: The Case of Abinit. In: Computing in science & engineering, Vol. 13, no. 1, p. 62-69 (2011). doi:10.1109/MCSE.2011.13.
Gonze, Xavier ; Boulanger, Paul ; Cote, Michel. Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure. In: Annalen der physik, Vol. 523, no. 1-2, p. 168-178 (2011). doi:10.1002/andp.201000100.
Boulanger, P. ; Côté, M. ; Gonze, Xavier. First-principle approach to the temperature dependence of electronic energies. 15th Int. Workshop on Computational physics and materials science : total energy and force methods (Trieste, Italy, du 13/01/2011 au 15/01/2011).
Miglio, Anna ; Giantomassi, Matteo ; Gonze, Xavier ; Rignanese, Gian-Marco ; Saniz, R.. Optical properties of tin dioxide : a PAW approach. 5th International ABINIT Developer Workshop (Han-sur-Lesse, Belgium, du 11/04/2011 au 14/04/2011).
Miglio, Anna ; Giantomassi, Matteo ; Gonze, Xavier ; Rignanese, Gian-Marco ; Saniz, R.. Optical properties of tin dioxide : a PAW approach. 5th International ABINIT Developer Workshop (Han-sur-Lesse, Belgium, du 11/04/2011 au 14/04/2011).
Poncé, Samuel ; Gonze, Xavier ; Bertrand, Bruno ; Boulanger, P. ; Côté, M. ; Mikami, M.. Testing of the ABINIT implementation of the temperature dependence of the electronic structure. 5th International ABINIT Developer Workshop (Han-sur-Lesse, Belgium, du 11/04/2011 au 14/04/2011).
Poncé, Samuel ; Boulanger, Paul ; Côté, Michel ; Gonze, Xavier. Testing the Abinit implementation of the temperature dependence on the electronic structure. Abinit Workshop 2011 [also part of the local organizing committee] (Han-sur-Lesse – Belgium , du 11/04/2011 au 14/04/2011).
Mikami, M. ; Kijima, N. ; Bertrand, B. ; Stankovski, Martin ; Gonze, Xavier. Theoretical approach for white-LED phosphors : from crystal structures to optical properties : IOP Conference Series : Materials Science and Engineering 18, 102001. International Congress on Ceramics (Osaka, Japan, du 14/11/2011 au 18/11/2011). doi:10.1088/1757-899X/18/10/102001.
Poncé, Samuel ; Boulanger, Paul ; Geadah-Antonius, Gabriel ; Côté, Michel ; Gonze, Xavier. Validation in Abinit of ZPM. Electronphonon meeting (Graz – Austria, du 10/08/2011 au 12/08/2011).
Motta, Carlo ; Giantomassi, Matteo ; Cazzaniga, Marco ; Gaal-Nagy, Katalin ; Gonze, Xavier. Implementation of techniques for computing optical properties in 0-3 dimensions, including a real-space cutoff, in ABINIT. In: Computational materials science, Vol. 50, no. 2, p. 698-703 (2010). doi:10.1016/j.commatsci.2010.09.036.
Caracas, R. ; Gonze, Xavier. Ab Initio lattice dynamics and thermodynamical properties. In: Chaplot S., Mittal R., Choudhury N., Thermodynamic Properties of Solids : experiment and modeling, Wiley-VCH: Weinheim, Germany, 2010, p. 291-312.
Gonze, Xavier ; Amadon, B. ; Anglade, P.-M. ; Beuken, Jean-Michel ; Bottin, F. ; Boulanger, Paul ; Bruneval, F. ; Caliste, D. ; Caracas, R. ; Côté, M. ; Deutsch, T. ; Genovese, L. ; Ghosez, P. ; Giantomassi, Matteo ; Goedecker, S. ; Hamann D.R. ; Hermet, P. ; Jollet, F. ; Jomard, G. ; Leroux, Stéphane ; Mancini, M. ; Mazevet, S. ; Oliveira, M. J. T. ; Onida, G. ; Pouillon, Y. ; Rangel, T. ; Rignanese, Gian-Marco ; Sangalli, D. ; Shaltaf, R. ; Torrent, M. ; Verstraete, Matthieu J. ; Zerah, G. ; Zwanziger, J.W.. ABINIT: First-principles approach to material and nanosystem properties. In: Computer Physics Communications, Vol. 180, no. 12, p. 2582-2615 (2009). doi:10.1016/j.cpc.2009.07.007.
Dumont, J. ; Sporken, Robert ; Verstraete, Matthieu J. ; Ghijsen, J. ; Gonze, Xavier. Demixing processes in AgPd superlattices. In: Journal of Physics: Condensed Matter, Vol. 21, no. 31, p. 315002 : 1-11 (2009). doi:10.1088/0953-8984/21/31/315002.
Shaltaf, Riad ; Rangel, Tonatiuh ; Grüning, Myrta ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hamann, D.R.. Electronic properties of zircon and hafnon from many-body perturbation theory. In: Physical Review B, Vol. 79, no. 19, p. 195101 (2009). doi:10.1103/PhysRevB.79.195101.
Grüning, Myrta ; Marini, Andrea ; Gonze, Xavier. Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm-Dancoff Approximation.. In: Nano letters, Vol. 9, no. 8, p. 2820-2824 (2009). doi:10.1021/nl803717g.
Shaltaf, R. ; Gonze, Xavier ; Cardona, M. ; Kremer, René ; Siegle, G.. Lattice dynamics and specific heat of alpha-GeTe: Theoretical and experimental study. In: Physical review. B, Condensed matter and materials physics, Vol. 79, no. 7, p. 075204 : 1-7 (2009). doi:10.1103/PhysRevB.79.075204.
Durgun, E. ; Ghosez, Ph. ; Shaltaf, R. ; Gonze, Xavier ; Raty, J. -Y.. Polarization Vortices in Germanium Telluride Nanoplatelets: A Theoretical Study. In: Physical Review Letters, Vol. 103, no. 24, p. 247601 : 1-4 (2009). doi:10.1103/PhysRevLett.103.247601.
Lherbier, Aurélien ; Rignanese, Gian-Marco ; Gonze, Xavier ; Charlier, Jean-Christophe. Improvements of STM calculations and kinetic energy density implementation in ABINIT.. GdR DFT (Autrans, France, du 23/03/2009 au 27/03/2009).
Bruneval, Fabien ; Gonze, Xavier. Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 8, p. 085125 : 1-9 (2008). doi:10.1103/PhysRevB.78.085125.
Shaltaf, Riad ; Rignanese, Gian-Marco ; Gonze, Xavier ; Giustino, Feliciano ; Pasquarello, Alfredo. Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory.. In: Physical Review Letters, Vol. 100, no. 18, p. 186401 (2008). doi:10.1103/PhysRevLett.100.186401.
Audouze, Christophe ; Jollet, Francois ; Torrent, Marc ; Gonze, Xavier. Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 3, p. 035105 : 1-14 (2008). doi:10.1103/PhysRevB.78.035105.
Verstraete, Matthieu J. ; Torrent, Marc ; Jollet, Francois ; Zerah, Gilles ; Gonze, Xavier. Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 4, p. 045119 : 1-9 (2008). doi:10.1103/PhysRevB.78.045119.
Shaltaf, R. ; Durgun, E. ; Raty, J. -Y. ; Ghosez, Ph. ; Gonze, Xavier. Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 20, p. 205203 (2008). doi:10.1103/PhysRevB.78.205203.
Pouillon, Yann ; Gonze, Xavier. Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT. In: Psi-k Newsletter, Vol. 90, p. 57-67 (December 2008).
Torrent, Marc ; Jollet, François ; Bottin, Francois ; Zerah, Gilles ; Gonze, Xavier. Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure. In: Computational Materials Science, Vol. 42, no. 2, p. 337-351 (2008). doi:10.1016/j.commatsci.2007.07.020.
Romero, A. H. ; Cardona, M. ; Kremer, René ; Lauck, R. ; Siegle, G. ; Serrano, Jorge ; Gonze, Xavier. Lattice properties of PbX (X=S, Se, Te): Experimental studies and ab initio calculations including spin-orbit effects. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 22, p. 224302 : 1-9 (2008). doi:10.1103/PhysRevB.78.224302.
Anglade, P. -M. ; Gonze, Xavier. Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 4, p. 045126 : 1-11 (2008). doi:10.1103/PhysRevB.78.045126.
Caliste, D. ; Pouillon, Y. ; Verstraete, Matthieu J. ; Olevano, V. ; Gonze, Xavier. Sharing electronic structure and crystallographic data with ETSF_IO. In: Computer Physics Communications, Vol. 179, no. 10, p. 748-758 (2008). doi:10.1016/j.cpc.2008.05.007.
Gonze, Xavier ; Almbladh, C. -O. ; Cucca, A. ; Caliste, D. ; Freysoldt, C. ; Marques, M. A. L. ; Olevano, V. ; Pouillon, Y. ; Verstraete, Matthieu J.. Specification of an extensible and portable file format for electronic structure and crystallographic data. In: Computational Materials Science, Vol. 43, no. 4, p. 1056-1065 (2008). doi:10.1016/j.commatsci.2008.02.023.
Gonze, Xavier ; Almbladh, C.-O. ; Cucca, A. ; Caliste, D. ; Freysoldt, C. ; Marques, M. ; Olevano, Valério ; Pouillon, Y. ; Verstraete, Matthieu. An extensible and portable file format for electronic structure and crystallographic data. In: Psi-k Newsletter, Vol. 83, p. 53-62 (October 2007).
Diaz-Sanchez, L. E. ; Romero, A. H. ; Cardona, M. ; Kremer, René ; Gonze, Xavier. Effect of the spin-orbit interaction on the thermodynamic properties of crystals: Specific heat of bismuth. In: Physical Review Letters, Vol. 99, no. 16, p. 165504 : 1-4 (2007). doi:10.1103/PhysRevLett.99.165504.
Gruening, Myrta ; Gonze, Xavier. Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel. In: Physical review. B, Condensed matter and materials physics, Vol. 76, no. 3, p. 035126 : 1-6 (2007). doi:10.1103/PhysRevB.76.035126.
Diaz-Sanchez, L. E. ; Romero, A. H. ; Gonze, Xavier. Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction. In: Physical review. B, Condensed matter and materials physics, Vol. 76, no. 10, p. 104302 : 1-7 (2007). doi:10.1103/PhysRevB.76.104302.
Detraux, F ; Finocchi, F ; Gonze, Xavier. First-principles study of PbSiO3 alamosite. In: Physical review. B, Condensed matter and materials physics, Vol. 73, no. 16, p. 165208 : 1-6 (2006). doi:10.1103/PhysRevB.73.165208.
Caracas, Razvan ; Gonze, Xavier. First-principles study of high-temperature phases of K2SeO4. In: Physical review. B, Condensed matter and materials physics, Vol. 74, no. 19, p. 195111 : 1-4 (2006). doi:10.1103/PhysRevB.74.195111.
Solomko, Vadim ; Verstraete, Matthieu J. ; Delcorte, Arnaud ; Garrison, B. J. ; Gonze, Xavier ; Bertrand, Patrick. Modeling the dissociation and ionization of a sputtered organic molecule. In: Applied Surface Science, Vol. 252, no. 19, p. 6459-6462 (2006). doi:10.1016/j.apsusc.2006.02.075.
Verstraete, M. ; Gonze, Xavier. Phonon band structure and electron-phonon interaction in metallic nanowires. In: Physical Review. B, Condensed Matter, Vol. 74, no. 153408, p. 1-4 (2006). doi:10.1103/PhysRevB.74.153408.
Audouze, Christophe ; Jollet, Francois ; Torrent, Marc ; Gonze, Xavier. Projector augmented-wave approach to density-functional perturbation theory. In: Physical review. B, Condensed matter and materials physics, Vol. 73, no. 23, p. 235101 : 1-18 (2006). doi:10.1103/PhysRevB.73.235101.
Gonze, Xavier ; Rignanese, Gian-Marco ; Verstraete, Matthieu J. ; Beuken, Jean-Michel ; Pouillon, Y. ; Caracas, R. ; Jollet, F. ; Torrent, M. ; Zerah, G. ; Mikami, M ; Ghosez, P. ; Veithen, M ; Raty, JY ; Olevano, V. ; Bruneval, F. ; Reining, L ; Godby, R ; Onida, G. ; Hamann, DR ; Allan, DC.. A brief introduction to the ABINIT software package. In: Zeitschrift fuer Kristallographie, Vol. 220, no. 5-6, p. 558-562 (2005). doi:10.1524/zkri.220.5.558.65066.
Wiame, F. ; Dumont, J. ; Sporken, Robert ; Verstraete, Matthieu J. ; Gonze, Xavier. Atomic structure of the Te/Si(100)-(2x1) surface. In: Physical review. B, Condensed matter and materials physics, Vol. 72, no. 3 (2005). doi:10.1103/PhysRevB.72.033302.
Fuchs, M ; Niquet, YM ; Gonze, Xavier ; Burke, K. Describing static correlation in bond dissociation by Kohn-Sham density functional theory. In: Journal of Chemical Physics, Vol. 122, no. 9, p. 094116:1-13 (2005). doi:10.1063/1.1858371.
Gonze, Xavier ; Rignanese, Gian-Marco ; Caracas, R.. First-principle studies of the lattice dynamics of crystals, and related properties. In: Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials, Vol. 220, no. 5-6, p. 458-472 (2005). doi:10.1524/zkri.220.5.458.65077.
Caracas, Razvan ; Gonze, Xavier. First-principle study of materials involved in incommensurate transitions. In: Zeit. Kristall., Vol. 220, p. 511-520 (2005).
Caracas, Razvan ; Gonze, Xavier. First-principles determination of the dynamical properties of Pb2MgTeO6. In: Physical review. B, Condensed matter and materials physics, Vol. 71, no.5, p. 054101(1-9) (2005). doi:10.1103/PhysRevB.71.054101.
Caracas, R. ; Gonze, Xavier. First-principles study of the electronic properties of A(2)B(3) minerals, with A=Bi,Sb and B=S,Se. In: Physics and Chemistry of Minerals, Vol. 32, no. 4, p. 295-300 (2005). doi:10.1007/s00269-005-0470-y.
Veithen, M ; Gonze, Xavier ; Ghosez, P.. Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory. In: Physical review. B, Condensed matter and materials physics, Vol. 71, no. 12, p. 125107:1-14 (2005). doi:10.1103/PhysRevB.71.125107.
Rignanese, Gian-Marco ; Rocquefelte, X ; Gonze, Xavier ; Pasquarello, A. Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation. In: International Journal of Quantum Chemistry, Vol. 101, no. 6, p. 793-801 (2005). doi:10.1002/qua.20339.
Niquet, Y. ; Fuchs, M. ; Gonze, Xavier. Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation functionals. 10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (Brussels(Belgium), Sep 05-12, 2003). In: International Journal of Quantum Chemistry, Vol. 101, no. 6, p. 635-644 (2005). doi:10.1002/qua.20320.
Klug, DD ; Tse, JS ; Liu, ZX ; Gonze, Xavier ; Hemley, RJ. Anomalous transformations in ice VIII. In: Physical review. B, Condensed matter and materials physics, Vol. 70, no. 14, p. 144113:1-4 (2004). doi:10.1103/PhysRevB.70.144113.
Niquet, YM ; Gonze, Xavier. Band-gap energy in the random-phase approximation to density-functional theory. In: Physical review. B, Condensed matter and materials physics, Vol. 70, no. 24, p. 245115:1-12 (2004). doi:10.1103/PhysRevB.70.245115.
Umari, P ; Gonze, Xavier ; Pasquarello, A. Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme. In: Physical review. B, Condensed matter and materials physics, Vol. 69, no. 23, p. 235102:1-11 (2004). doi:10.1103/PhysRevB.69.235102.
Verstraete, Matthieu ; Dumont, J. ; Mirabella, F. ; Wiame, F. ; Gonze, Xavier. Electronic structure of Ag-Pd heterostructures. In: Computational Materials Science, Vol. 30, p. 34-43 (2004).
Rignanese, Gian-Marco ; Gonze, Xavier ; Jun, G ; Cho, KJ ; Pasquarello, A. First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium. In: Physical review. B, Condensed matter and materials physics, Vol. 69, no. 18 (2004). doi:10.1103/PhysRevB.69.184301.
Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Gonze, Xavier. First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) alpha-quartz surface. In: Physical Chemistry Chemical Physics, Vol. 6, no. 8, p. 1920-1925 (2004). doi:10.1039/b311842h.
Veithen, M ; Gonze, Xavier ; Ghosez, P.. First-principles study of the electro-optic effect in ferroelectric oxides. In: Physical Review Letters, Vol. 93, no. 18, p. 187401:1-4 (2004). doi:10.1103/PhysRevLett.93.187401.
Caracas, R. ; Gonze, Xavier. High-pressure isosymmetrical phase transition in calaverite. In: Physics and Chemistry of Minerals, Vol. 31, no. 8, p. 553-558 (2004). doi:10.1007/s00269-004-0417-8.
Ghosez, P. ; Gonze, Xavier ; Godby, RW.. Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems. In: Physical review. B, Condensed matter and materials physics, Vol. 56, no. 20, p. 12811-12817 (2004). doi:10.1103/PhysRevB.56.12811.
Verstraete, M. ; Gonze, Xavier. Metals at finite temperature : a modified smearing scheme. In: Computational Materials Science, Vol. 30, p. 27-33 (2004). doi:10.1016/j.commatsci.2004.01.006.
Detraux, F ; Gonze, Xavier. Photoelasticity of alpha-quartz from first principles. In: Physical review. B, Condensed matter and materials physics, Vol. 63, no. 11, p. 115118:1-7 (2004).
Gonze, Xavier ; Finocchi, Fabio. Pseudopotentials plane waves - Projector augmented waves: A primer. In: Physica Scripta : an international journal for experimental and theoretical physics, Vol. T109, p. 40-47 (2004). doi:10.1238/Physica.Topical.109a00040.
Verstraete, M. J. ; Dumont, J. ; Sporken, Robert ; Johnson, R.L. ; Wiame, F. ; Temst, K. ; Swerts, J. ; Mirabella, F. ; Ghijsen, J. ; Gonze, Xavier. Structural and electronic properties of Ag-Pd superlattices. In: Physical Review. B, Condensed Matter, Vol. 70, no. 20, p. 205427:1-8 (2004). doi:10.1103/PhysRevB.70.205427.
Caracas, R. ; Gonze, Xavier. Structural, electronic, and dynamical properties of calaverite AuTe2 under pressure. In: Physical review. B, Condensed matter and materials physics, Vol. 69, no. 14, p. 144114:1-7 (2004). doi:10.1103/PhysRevB.69.144114.
Gonze, Xavier ; Zerah, G. ; Jakobsen, K.W. ; Hinsen, K.. The free software project for atomic-scale simulations. In: SIMU Newsletter, , no. 5, p. 1-6 (2004).
Rignanese, Gian-Marco ; Gonze, Xavier ; Pasquarello, A.. Ab-initio calculations of the structural, electronic and dynamical properties of high-k dielectrics. In: M. Houssa, High-k gate dielectrics, Institute of Physics Publishing: Bristol, 2004, p. pp 431-466. 978-0-7503-0906-6.
Caracas, R. ; Gonze, Xavier. Ab initio determination of the ground-state properties of Ca2MgSi2O7 akermanite. In: Physical review. B, Condensed matter and materials physics, Vol. 68, no. 18, p. 184102:1-7 (2003). doi:10.1103/PhysRevB.68.184102.
Niquet, YM ; Fuchs, M ; Gonze, Xavier. Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham-Schluter equation. In: Journal of Chemical Physics, Vol. 118, no. 21, p. 9504-9518 (2003). doi:10.1063/1.1566739.
Fuchs, M ; Burke, K ; Niquet, YM ; Gonze, Xavier. Comment on "Total energy method from many-body formulation". In: Physical Review Letters, Vol. 90, no. 18, p. 189701 (2003). doi:10.1103/PhysRevLett.90.189701.
Niquet, Yann-Michel ; Fuchs, M ; Gonze, Xavier. Comment on "investigation of the correlation potential from Kohn-Sham perturbation theory".. In: Physical review letters, Vol. 90, no. 21, p. 219301; discussion 219302 (2003). doi:10.1103/PhysRevLett.90.219301.
Umari, P ; Gonze, Xavier ; Pasquarello, A. Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. In: Physical Review Letters, Vol. 90, no. 2, p. 027401:1-4 (2003). doi:10.1103/PhysRevLett.90.027401.
Zaitsev, AL ; Detraux, F ; Pleskachevskii, YM ; Gonze, Xavier. Density-functional study of methanol adsorption on the Al(100) surface. In: Physics of the Solid State, Vol. 45, no. 12, p. 2218-2224 (2003). doi:10.1134/1.1635488.
Niquet, YM ; Fuchs, M ; Gonze, Xavier. Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework. In: Physical review. A, Atomic, molecular, and optical physics, Vol. 68, no. 3, p. 032507:1-13 (2003). doi:10.1103/PhysRevA.68.032507.
Verstraete, Matthieu J. ; Gonze, Xavier. First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2. In: Physical review. B, Condensed matter and materials physics, Vol. 68, no. 19, p. 195123:1-7 (2003). doi:10.1103/PhysRevB.68.195123.
Caracas, Razvan ; Gonze, Xavier. First-principles calculations of K2SeO4 dielectrics. In: Fundamental physics of ferroelectrics, AIP conference proceedings, Vol. 677, p. 186-195 (2003).
Wojciechowski, Igor ; Delcorte, Arnaud ; Gonze, Xavier ; Bertrand, Patrick. Mechanism of metal cationization in organic SIMS. In: Applied Surface Science, Vol. 203/204, p. 102-105 (2003). doi:10.1016/S0169-4332(02)00708-0.
Delcorte, Arnaud ; Wojciechowski, I. ; Gonze, Xavier ; Garrison, B.J. ; Bertrand, Patrick. The formation of single and double cationization of organic molecules in SIMS. In: Applied Surface Science, Vol. 203-204, p. 106-109 (2003).
Fuchs, M ; Gonze, Xavier. Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem. In: Physical review. B, Condensed matter and materials physics, Vol. 65, no. 23, p. 235109:1-4 (2002). doi:10.1103/PhysRevB.65.235109.
Rignanese, Gian-Marco ; Detraux, F ; Gonze, Xavier ; Bongiorno, Angelo ; Pasquarello, Alfredo. Dielectric constants of Zr silicates: a first-principles study.. In: Physical Review Letters, Vol. 89, no. 11, p. 117601 (2002). doi:10.1103/PhysRevLett.89.117601.
Veithen, M ; Gonze, Xavier ; Ghosez, P.. Electron localization: Band-by-band decomposition and application to oxides. In: Physical review. B, Condensed matter and materials physics, Vol. 66, no. 23, p. 235113:1-10 (2002). doi:10.1103/PhysRevB.66.235113.
Gonze, Xavier ; Beuken, Jean-Michel ; Caracas, R. ; Detraux, F ; Fuchs, M ; Rignanese, Gian-Marco ; Sindic, Luc ; Verstraete, Matthieu J. ; Zerah, G. ; Jollet, F. ; Torrent, M. ; Roy, A ; Mikami, M ; Ghosez, P. ; Raty, JY ; Allan, DC.. First-principles computation of material properties: the ABINIT software project. In: Computational Materials Science, Vol. 25, no. 3, p. 478-492 (2002). doi:10.1016/S0927-0256(02)00325-7.
Caracas, R. ; Gonze, Xavier. First-principles study of Pb2MgTeO6: High-T cubic phase and average low-T rhombohedral phase. In: Physical review. B, Condensed matter and materials physics, Vol. 65, no. 18, p. 184103:1-7 (2002). doi:10.1103/PhysRevB.65.184103.
Caracas, R. ; Gonze, Xavier. First-principles study of Sn2P2Se6 ferroelectrics. In: Physical review. B, Condensed matter and materials physics, Vol. 66, no. 10, p. 104106:1-7 (2002). doi:10.1103/PhysRevB.66.104106.
Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Gonze, Xavier. First-principles study of vibrational and dielectric properties of C3N4 polymorphs. In: Physical Review B, Vol. 66, no. 20, p. 205416 (2002). doi:10.1103/PhysRevB.66.205416.
Delcorte, Arnaud ; Wojciechowski, I. ; Gonze, Xavier ; Garrison, BJ ; Bertrand, Patrick. Single and double cationization of organic molecules in SIMS. In: International Journal of Mass Spectrometry, Vol. 214, no. 2, p. 213-232 (2002). doi:10.1016/S1387-3806(01)00554-1.
Verstraete, Matthieu J. ; Gonze, Xavier. Smearing scheme for finite-temperature electronic-structure calculations. In: Physical review. B, Condensed matter and materials physics, Vol. 65, no. 3, p. 035111:1-6 (2002). doi:10.1103/PhysRevB.65.035111.
Caracas, R. ; Gonze, Xavier. Ab initio determination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2.. In: Acta crystallographica. Section B, Structural science, Vol. 57, no. Pt 5, p. 633-7 (2001). doi:10.1107/S0108768101011387.
Caracas, R. ; Gonze, Xavier. Ab initio study of incommensurately modulated crystals. In: Computational Materials Science, Vol. 22, no. 1-2, p. 112-117 (2001). doi:10.1016/S0927-0256(01)00176-8.
Nunes, RW ; Gonze, Xavier. Berry-phase treatment of the homogeneous electric field perturbation in insulators. In: Physical Review. B, Condensed Matter, Vol. 6315, no. 15, p. 155107:1-22 (2001).
Wiame, F. ; Rujrawat, S. ; Sivananthan, S. ; Caudano, R. ; Gonze, Xavier ; Sporken, R.. Experimental and theoretical investigation of the Te/Si(100)-(2x1) surface: a precursor to the growth of a CdTe on Si(100). In: Physicalia Magazine, Vol. 23, p. 39-53 (2001).
Rignanese, Gian-Marco ; Detraux, F ; Gonze, Xavier ; Pasquarello, A. First-principles study of dynamical and dielectric properties of tetragonal zirconia. In: Physical Review B, Vol. 64, no. 13, p. 134301 (2001). doi:10.1103/PhysRevB.64.134301.
Rignanese, Gian-Marco ; Gonze, Xavier ; Pasquarello, A. First-principles study of structural, electronic, dynamical, and dielectric properties of zircon. In: Physical Review B, Vol. 63, no. 10, p. 104305 (2001).
Wojciechowski, I. ; Delcorte, Arnaud ; Gonze, Xavier ; Bertrand, Patrick. Mechanism of metal cationization in organic SIMS. In: Chemical Physics Letters, Vol. 346, no. 1-2, p. 1-8 (2001). doi:10.1016/S0009-2614(01)00931-9.
Travaly, Youssef ; Rignanese, Gian-Marco ; Gonze, Xavier ; Bertrand, Patrick. The fundamental state of poly(ethylene terephthalate) and its interaction with aluminum. In: K. L. Mittal (Eds.), Metallized Plastics 7: Fundamental and Applied Aspects, VSP: Zeist, 2001, 247-264. 90-6764-340-8.
Ghosez, P. ; Gonze, Xavier. Band-by-band decompositions of the Born effective charges. In: Journal of Physics: Condensed Matter, Vol. 12, no. 43, p. 9179-9188 (2000). doi:10.1088/0953-8984/12/43/308.
Travaly, Y. ; Vanderbilt, D ; Gonze, Xavier. Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy. In: Physical review. B, Condensed matter and materials physics, Vol. 61, no. 11, p. 7716-7721 (2000). doi:10.1103/PhysRevB.61.7716.
Rignanese, Gian-Marco ; De Vita, A ; Charlier, Jean-Christophe ; Gonze, Xavier ; Car, R. First-principles molecular-dynamics study of the (0001) alpha-quartz surface. In: Physical Review B, Vol. 61, no. 19, p. 13250-13255 (2000). doi:10.1103/PhysRevB.61.13250.
Mikami, M ; Nakamura, S ; Kitao, O ; Arakawa, H ; Gonze, Xavier. First-principles study of titanium dioxide: Rutile and anatase. In: Japanese Journal of Applied Physics. Part 2, Letters & Express Lettres, Vol. 39, no. 8B, p. L847-L850 (2000). doi:10.1143/JJAP.39.L847.
Gonze, Xavier ; Scheffler, M.. Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory. In: Physical Review Letters, Vol. 82, no. 22, p. 4416-4419 (1999). doi:10.1103/PhysRevLett.82.4416.
Ghosez, P. ; Gonze, Xavier ; Michenaud, Jean-Pierre. First-principles characterization of the four phases of barium titanate. In: Ferroelectrics, Vol. 220, no. 1-2, p. 1-15 (1999). doi:10.1080/00150199908007992.
Charlier, Jean-Christophe ; Gonze, Xavier ; Peeters, D.. Des Molécules aux Matériaux. In: Louvain, , no.91, p. 22-25 (1998).
Ghosez, P. ; Michenaud, Jean-Pierre ; Gonze, Xavier. Dynamical atomic charges: The case of ABO(3) compounds. In: Physical review. B, Condensed matter and materials physics, Vol. 58, no. 10, p. 6224-6240 (1998). doi:10.1103/PhysRevB.58.6224.
Detraux, F ; Ghosez, P. ; Gonze, Xavier. Long-range Coulomb interaction in ZrO2. In: Physical Review Letters, Vol. 81, no. 15, p. 3297-3297 (1998). doi:10.1103/PhysRevLett.81.3297.
Savin, A ; Umrigar, CJ. ; Gonze, Xavier. Relationship of Kohn-Sham eigenvalues to excitation energies. In: Chemical Physics Letters, Vol. 288, no. 2-4, p. 391-395 (1998). doi:10.1016/S0009-2614(98)00316-9.
Travaly, Youssef ; Bertrand, Patrick ; Rignanese, Gian-Marco ; Gonze, Xavier. Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate. In: Journal of Adhesion, Vol. 66, no. 1-4, p. 339-355 (1998). doi:10.1080/00218469808009973.
Ghosez, P. ; Gonze, Xavier ; Michenaud, Jean-Pierre. Ab initio phonon dispersion curves and interatomic force constants of barium titanate. 1997 Williamsburg Workshop on Ferroelectrics (WILLIAMSBURG(Virginia), Feb 02-05, 1997). In: Ferroelectrics, Vol. 206, no. 1-4, p. 205-217 (1998). doi:10.1080/00150199808009159.
Travaly, Youssef ; Bertrand, Patrick ; Gonze, Xavier ; Rignanese, Gian-Marco. The aluminium/poly (ethylene terephthalate) interface: a density functional theory study. American Physical Society, Annual March Meeting (Kansas City, MO, March 17-21, 1997). In: ICPSI - 2, Polymer-Solid Interfaces : From Model to Real Systems, Presses Universitaires de Namur, 1998, p. 453-465.
Detraux, F ; Ghosez, P. ; Gonze, Xavier. Anomalously large Born effective charges in cubic WO3. In: Physical review. B, Condensed matter and materials physics, Vol. 56, no. 3, p. 983-985 (2004). doi:10.1103/PhysRevB.56.983.
Gonze, Xavier ; Ghosez, P. ; Godby, RW.. Density-functional theory of polar insulators. In: Physical Review Letters, Vol. 78, no. 2, p. 294-297 (1997). doi:10.1103/PhysRevLett.78.294.
Gonze, Xavier ; Lee, C.. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. In: Physical Review. B, Condensed Matter, Vol. 55, no. 16, p. 10355-10368 (1997). doi:10.1103/PhysRevB.55.10355.
Filippi, C ; Umrigar, CJ. ; Gonze, Xavier. Excitation energies from density functional perturbation theory. In: Journal of Chemical Physics, Vol. 107, no. 23, p. 9994-10002 (1997). doi:10.1063/1.475304.
Gonze, Xavier. First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm.. In: Physical Review. B, Condensed Matter, Vol. 55, no. 16, p. 10337-10354 (1997). doi:10.1103/PhysRevB.55.10337.
Rignanese, Gian-Marco ; Pasquarello, A ; Charlier, Jean-Christophe ; Gonze, Xavier ; Car, R. Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure. In: Physical Review Letters, Vol. 79, no. 25, p. 5174-5177 (1997). doi:10.1103/PhysRevLett.79.5174.
Gonze, Xavier ; Ghosez, P. ; Godby, RW.. Polarization dependence of the exchange energy. In: Physical Review Letters, Vol. 78, no. 10, p. 2029-2029 (1997). doi:10.1103/PhysRevLett.78.2029.
Lee, CY. ; Gonze, Xavier. SiO2 stishovite under high pressure: Dielectric and dynamical properties and the ferroelastic phase transition. In: Physical Review. B, Condensed Matter, Vol. 56, no. 12, p. 7321-7330 (1997). doi:10.1103/PhysRevB.56.7321.
Gonze, Xavier. Interatomic force constants in periodic solids from density functional perturbation theory.. In: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol. 213, p. 312-COMP (1997). doi:10.1016/S0065-3276(08)60438-4.
Ghosez, P. ; Gonze, Xavier ; Michenaud, Jean-Pierre. Lattice dynamics and ferroelectric instability of barium titanate. 4th Williamsburg Workshop on 1st-Principles Calculations for Ferroelectrics (WILLIAMSBURG(Va), Feb 04-07, 1996). In: Ferroelectrics, Vol. 194, no. 1-4, p. 39-54 (1997). doi:10.1080/00150199708016081.
Rignanese, Gian-Marco ; Michenaud, Jean-Pierre ; Gonze, Xavier. Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon. In: Physical Review B, Vol. 53, no. 8, p. 4488-4497 (1996). doi:10.1103/PhysRevB.53.4488.
Ghosez, P. ; Gonze, Xavier ; Michenaud, Jean-Pierre. Coulomb interaction and ferroelectric instability of BaTiO/sub 3 /. In: Europhysics Letters : a letters journal exploring the frontiers of physics, Vol. 33, no. 9, p. 713-718 (1996). doi:10.1209/epl/i1996-00404-8.
Filippi, C ; Umrigar, CJ. ; Gonze, Xavier. Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach. In: Physical review. A, Atomic, molecular, and optical physics, Vol. 54, no. 6, p. 4810-4814 (1996). doi:10.1103/PhysRevA.54.4810.
Gonze, Xavier. Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations. In: Physical Review. B, Condensed Matter, Vol. 54, no. 7, p. 4383-4386 (1996). doi:10.1103/PhysRevB.54.4383.
Lee, C. ; Gonze, Xavier. Ab-initio Calculation of the Thermodynamic Properties and Atomic Temperature Factors of Sio2 Alpha-quartz and Stishovite. In: Physical Review. B, Condensed Matter, Vol. 51, no. 13, p. 8610-8613 (1995). doi:10.1103/PhysRevB.51.8610.
Gonze, Xavier. Adiabatic Density-functional Perturbation-theory. In: Physical review. A, Atomic, molecular, and optical physics, Vol. 52, no. 2, p. 1096-1114 (1995). doi:10.1103/PhysRevA.52.1096.
Ghosez, P. ; Gonze, Xavier ; Lambin, Philippe ; Michenaud, Jean-Pierre. Born Effective Charges of Barium-titanate - Band-by-band Decomposition and Sensitivity To Structural Features. In: Physical Review. B, Condensed Matter, Vol. 51, no. 10, p. 6765-6768 (1995). doi:10.1103/PhysRevB.51.6765.
Gonze, Xavier ; Ghosez, P. ; Godby, RW.. Density-polarization Functional Theory of the Response of a Periodic Insulating Solid To An Electric-field. In: Physical Review Letters, Vol. 74, no. 20, p. 4035-4038 (1995). doi:10.1103/PhysRevLett.74.4035.
Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. First-principles Study of Carbon Nanotube Solid-state Packings. In: Europhysics Letters : a letters journal exploring the frontiers of physics, Vol. 29, no. 1, p. 43-48 (1995). doi:10.1209/0295-5075/29/1/008.
Gonze, Xavier. Perturbation Expansion of Variational-principles At Arbitrary Order. In: Physical review. A, Atomic, molecular, and optical physics, Vol. 52, no. 2, p. 1086-1095 (1995). doi:10.1103/PhysRevA.52.1086.
Rignanese, Gian-Marco ; Ghosez, P. ; Charlier, Jean-Christophe ; Michenaud, Jean-Pierre ; Gonze, Xavier. Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations. In: Physical Review. B, Condensed Matter, Vol. 52, no. 11, p. 8160-8178 (1995). doi:10.1103/PhysRevB.52.8160.
Lee, XCY. ; Gonze, Xavier. The Pressure-induced Ferroelastic Phase-transition of Sio2 Stishovite. In: Journal of Physics: Condensed Matter, Vol. 7, no. 19, p. 3693-3698 (1995). doi:10.1088/0953-8984/7/19/003.
Charlier, Jean-Christophe ; Michenaud, Jean-Pierre ; Gonze, Xavier. Ab initio structure of graphite monofluoride (CF)n. In: Molecular Crystals and Liquid Crystals, Vol. 245, p. 135-140 (1994).
Umrigar, CJ. ; Gonze, Xavier. Accurate Exchange-correlation Potentials and Total-energy Components for the Helium Isoelectronic Series. In: Physical review. A, Atomic, molecular, and optical physics, Vol. 50, no. 5, p. 3827-3837 (1994). doi:10.1103/PhysRevA.50.3827.
Lee, CY. ; Gonze, Xavier. Dielectric-constants and Born Effective Charges of Tio2 Rutile. In: Physical Review. B, Condensed Matter, Vol. 49, no. 20, p. 14730-14731 (1994). doi:10.1103/PhysRevB.49.14730.
Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. First-principles study of the stacking effect on the electronic properties of graphite(s). In: Carbon, Vol. 32, p. 289-299 (1994).
Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. Graphite Interplanar Bonding - Electronic Delocalization and Van-der-waals Interaction. In: Europhysics Letters : a letters journal exploring the frontiers of physics, Vol. 28, no. 6, p. 403-408 (1994). doi:10.1209/0295-5075/28/6/005.
Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. Graphite interplanar bonding : electronic delocalization and van der Waals interaction. In: Europhysics Letters : a letters journal exploring the frontiers of physics, Vol. 28, p. 403-408 (1994).
Gonze, Xavier ; Charlier, Jean-Christophe ; Allan, D.C. ; Teter, M.P.. Interatomic force constants from first-principles: the case of alpha-quartz. In: Physical Review. B, Condensed Matter, Vol. 50, p. R13035-R13038 (1994). doi:10.1103/PhysRevB.50.13035.
Lee, C. ; Ghosez, P. ; Gonze, Xavier. Lattice-dynamics and Dielectric-properties of Incipient Ferroelectric Tio2 Rutile. In: Physical Review. B, Condensed Matter, Vol. 50, no. 18, p. 13379-13387 (1994). doi:10.1103/PhysRevB.50.13379.
Lee, CY. ; Gonze, Xavier. Lattice-dynamics and Dielectric-properties of Sio2 Stishovite. In: Physical Review Letters, Vol. 72, no. 11, p. 1686-1689 (1994). doi:10.1103/PhysRevLett.72.1686.
Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. Ab-initio Structure of Graphite Monofluoride (cf)(n). 7th International Symposium on Intercalation Compounds (LOUVAIN-LA-NEUVE(Belgium), May 10-14, 1993). In: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 244, p. A135-A140 (1994). doi:10.1080/10587259408051678.
Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. First-principles study of graphite monofluoride (CF)n. In: Physical Review. B, Condensed Matter, Vol. 47, p. 16162-16168 (1993).
Gonze, Xavier ; Allan, DC. ; Teter, MP.. Dielectric Tensor, Effective Charges, and Phonons in Alpha-quartz By Variational Density-functional Perturbation-theory. In: Physical Review Letters, Vol. 68, no. 24, p. 3603-3606 (1992). doi:10.1103/PhysRevLett.68.3603.
Charlier, Jean-Christophe ; Michenaud, Jean-Pierre ; Gonze, Xavier. First-principles study of the electronic properties of simple hexagonal graphite. In: Physical Review. B, Condensed Matter, Vol. 46, no. 8, p. 4531-4539 (1992). doi:10.1103/PhysRevB.46.4531.
Gonze, Xavier ; Stumpf, Roland ; Scheffler, Matthias. Analysis of separable potentials. In: Physical review. B, Condensed matter and materials physics, Vol. 44, no.16, p. 8503-8513 (1991). doi:10.1103/PhysRevB.44.8503.
Gonze, Xavier ; Sporken, Robert ; Vigneron, Jean-Pol ; Caudano, Roland ; Ghijsen, J. ; Johnson, RL. ; Ley, L. ; Richter, HW.. Electronic-structure of Antimony From Density-functional Calculations and Angle-resolved Photoemission. In: Physical Review. B, Condensed Matter, Vol. 44, no. 20, p. 11023-11028 (1991). doi:10.1103/PhysRevB.44.11023.
Gonze, Xavier. Errata. In: Physical review. B, Condensed matter and materials physics, Vol. 44, no.7, p. 3494 (1991).
Charlier, Jean-Christophe ; Gonze, Xavier ; Michenaud, Jean-Pierre. First-principles study of the electronic properties of graphite. In: Physical Review. B, Condensed Matter, Vol. 43, no. 6, p. 4579-4589 (1991). doi:10.1103/PhysRevB.43.4579.
Charlier, Jean-Christophe ; Michenaud, Jean-Pierre ; Gonze, Xavier ; Vigneron, Jean-Pol. Tight-binding model for the electronic properties of simple hexagonal graphite. In: Physical review. B, Condensed matter and materials physics, Vol. 44, no. 24, p. 13237-13249 (1991). doi:10.1103/PhysRevB.44.13237.
Gonze, Xavier ; Michenaud, Jean-Pierre ; Vigneron, Jean-Pol. First-principles study of As, Sb, and Bi electronic properties. In: Physical review. B, Condensed matter and materials physics, Vol. 41, no.17, p. 11827-11836 (1990). doi:10.1103/PhysRevB.41.11827.
Gonze, Xavier ; Käckell, Peter ; Scheffler, Matthias. Ghost states for separable, norm-conserving, ob initio psentlopotentials. In: Physical review. B, Condensed matter and materials physics, Vol. 41, no.17, p. 12264-12267 (1990).
Gonze, Xavier ; Vigneron, Jean-Pol. Density-functional Approach To Nonlinear-response Coefficients of Solids. In: Physical Review. B, Condensed Matter, Vol. 39, no. 18, p. 13120-13128 (1989). doi:10.1103/PhysRevB.39.13120.
Gonze, Xavier ; Vigneron, Jean-Pol ; Michenaud, Jean-Pierre. Fast Diagonalization of Non-local Pseudopotential Hamiltonians. In: Journal of Physics: Condensed Matter, Vol. 1, no. 3, p. 525-540 (1989). doi:10.1088/0953-8984/1/3/004.
Gonze, Xavier ; Michenaud, Jean-Pierre ; Vigneron, Jean-Pol. Ab initio calculations of bismuth properties, including spin-orbit coupling. In: Physica Scripta : an international journal for experimental and theoretical physics, Vol. 37, no. 5, p. 785-789 (1988). doi:10.1088/0031-8949/37/5/022.
Govaerts, Jan ; Reinders, L.J. ; Francken, P. ; Gonze, Xavier ; Weyers, Jacques. COUPLED QCD SUM RULES FOR HYBRID MESONS. In: Nuclear Physics, Section B, Vol. B284, p. 674 (1987). doi:10.1016/0550-3213(87)90056-3.
Piraux, Luc ; Bayot, Vincent ; Gonze, Xavier ; Michenaud, Jean-Pierre ; Issi, JP.. Effect of a Magnetic-field On Weak Localization and Coulomb Interactions in Acceptor Graphite-intercalation Compounds. In: Physical Review. B, Condensed Matter, Vol. 36, no. 17, p. 9045-9051 (1987). doi:10.1103/PhysRevB.36.9045.
Bayot, Vincent ; Delannay, Francis ; Dewitte, C. ; Erauw, JP. ; Gonze, Xavier ; Issi, JP. ; Jonas, Alain M. ; Kinanyalaoui, M. ; Lambricht, M. ; Michenaud, Jean-Pierre ; Minet, JP. ; Piraux, Luc. Strong Electron-phonon Coupling From Thermal-conductivity Measurements in a Yba2cu3o7-type Superconducting Compound. In: Solid State Communications, Vol. 63, no. 11, p. 983-986 (1987). doi:10.1016/0038-1098(87)90644-2.
Bayot, Vincent ; Dewitte, C. ; Erauw, JP. ; Gonze, Xavier ; Lambricht, M. ; Michenaud, Jean-Pierre. Thermal-expansion of a Yba2cu3o7 Superconducting Ceramic. In: Solid State Communications, Vol. 64, no. 3, p. 327-328 (1987). doi:10.1016/0038-1098(87)90975-6.
Gonze, Xavier ; Bayot, Vincent ; Delannay, Francis ; Dewitte, Carine ; Erauw, Jean-Pierre ; Issi, Jean-Paul ; Jonas, Alain M. ; Kinany-Alaoui, El Mostafa ; LAMBRICHT, MICHEL ; Michenaud, Jean-Pierre ; Minet, Jean-Paul ; Piraux, Luc. Strong electron-phonon coupling from thermal measurements in a YBa2Cu3O7 - Type superconducting compound. Congrès annuel de la Société belge de Physique (Hasselt, Belgique, 1987).
Bayot, V. ; Delannay, Francis ; Dewitte, C. ; Erauw, Jean-Pierre ; Gonze, Xavier ; ISSI, J.-P. ; Jonas, Alain M. ; Kinany-Alaoui, M. ; Lambricht, M. ; Michenaud, J.-P. ; Minet, J.-P. ; Piraux, Luc. Thermal properties and electron-phonon interactions in a YBa2Cu307- superconducting compound. Europ. Workshop on High Tc Superconductors and Potential Applications (1987). In: Proceedings Europ. Workshop on High Tc Superconductors and Potential Applications, Commission of the European Communities, 1987, p. 99-100.
Gonze, Xavier ; Michenaud, Jean-Pierre. Impurity Magnetostriction in Narrow-gap Semiconductors. In: Journal of Physics C: Solid State Physics, Vol. 18, no. 27, p. 5361-5365 (1985). doi:10.1088/0022-3719/18/27/022.
Diplômes
| Année | Libellé | Établissement |
|---|---|---|
| 1981 | Candidat ingénieur civil | Université catholique de Louvain (Belgique) |
| 1984 | Ingénieur civil physicien | Université catholique de Louvain (Belgique) |
| 1985 | Licencié en sciences pour le groupe des sciences physiques | Université catholique de Louvain (Belgique) |
| 1990 | Docteur en sciences appliquées | Université catholique de Louvain (Belgique) |
Unités d'enseignement pour 2024
| Libellé | Code |
|---|---|
| Fondements de mécanique quantique et de spectroscopie | LBIR1340 |
| Principles of Scientific Communication | LFSA3010 |
| Physique statistique et quantique | LMAPR1491 |
| Physique des matériaux | LMAPR1492 |
| Physics of Functional Materials | LMAPR2014 |
| Physics of nanostructures | LMAPR2015 |
| Atomistic and nanoscopic simulations | LMAPR2451 |