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Bouquiaux, J., Giantomassi, M., Poncé, S., Jia, Y., Mikami, M., & Gonze, X. (2026). Lumabi: a Python package to streamline the computation of phonon-resolved luminescence spectra of defects and dopants in solids. Journal of Open Source Software, 11(121), 9145. https://doi.org/10.21105/joss.09145 (Original work published 2026)
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Azizi, M., Francisco A. Delesma, Giantomassi, M., Davis Zavickis, Mikael Kuisma, Kristian Thyghesen, Dorothea Golze, Alexander Buccheri, Min-Ye Zhang, Patrick Rinke, Claudia Draxl, Andris Gulans, & Gonze, X. (2025). Precision benchmarks for solids: G0W0 calculations with different basis sets. Computational Materials Science, 250(113655). https://doi.org/10.1016/j.commatsci.2024.113655 (Original work published 2025)
Routaray, R. R., Bousquet, E., Giantomassi, M., & Gonze, X. (2025). Correct space group determination of 2D materials. Physical Review Materials, 9(8), 84003. https://doi.org/10.1103/dj5c-d24m (Original work published 2025)
Cheng, X., Trinquet, V., Ding, B., Rignanese, G.-M., Gonze, X., & Deng, S. (2025). Second-Harmonic Generation Response in Nitridophosphates MP2N4(M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs. Chemistry of Materials, 37(10), 3709-3719. https://doi.org/10.1021/acs.chemmater.5c00109 (Original work published 2025)
Verstraete, M. J., Abreu, J., Allemand, G. E., Amadon, B., Antonius, G., Azizi, M., Baguet, L., Barat, C., Bastogne, L., Béjaud, R., Beuken, J.-M., Bieder, J., Blanchet, A., Bottin, F., Bouchet, J., Bouquiaux, J., Bousquet, E., Boust, J., Brieuc, F., et al. (2025). Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials. Journal of Chemical Physics, 163(16). https://doi.org/10.1063/5.0288278 (Original work published 2025)
Christian Tantardini, Alexander G. Kvashnin, Giantomassi, M., Miroslav Iliašv, Boris I. Yakobson, Russell J. Hemley, & Gonze, X. (2025). Charge density waves and structural phase transition in the high-𝑇𝑐 superconducting LaH10 quantum crystal. Charge density waves and structural phase transition in the high-𝑇𝑐 superconducting LaH10 quantum crystal, 112(115154). https://doi.org/10.1103/c7w9-7tgy (Original work published 2025)
Tantardini, C., Azizi, M., Altalhi, T., Kvashnin, A. G., Filippetti, A., Gatti, C., Yakobson, B. I., & Gonze, X. (2025). SbIV, an Unusual Player in 2D Spintronic Devices. ACS Nano, 19(29), 26562-26571. https://doi.org/10.1021/acsnano.5c05027 (Original work published 2025)
Rostami, S., Giantomassi, M., & Gonze, X. (2025). Anisotropic temperature-dependent lattice parameters and elastic constants from first principles. npj Computational Materials, 11(1), 271. https://doi.org/10.1038/s41524-025-01765-5 (Original work published 2025)
Cloots, A., Colleu, T., Liégeois, V., Rignanese, G.-M., Henrard, L., & Gonze, X. (2025). Surface plasmon polaritons in multilayer jellium systems: Dispersion and spatial description. Physical Review B, 111(20). https://doi.org/10.1103/physrevb.111.205419 (Original work published 2025)
Vasilchenko, V., Giantomassi, M., Poncé, S., & Gonze, X. (2025). Variational first-principles approach to self-trapped polarons. Physical Review B, 112(1), 14314. https://doi.org/10.1103/12b6-yj6n (Original work published 2025)
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Gonze, X., Rostami, S., & Tantardini, C. (2024). Variational density functional perturbation theory for metals. Physical Review B, 109(1). https://doi.org/10.1103/physrevb.109.014317 (Original work published 2024)
Tantardini, C., Iliaš, M., Giantomassi, M., Kvashnin, A. G., Pershina, V., & Gonze, X. (2024). Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo. Computer Physics Communications, 295, 109002. https://doi.org/10.1016/j.cpc.2023.109002 (Original work published 2024)
Azizi, M., Wilhelm, J., Golze, D., Delesma, F. A., Panadés-Barrueta, R. L., Rinke, P., Giantomassi, M., & Gonze, X. (2024). Validation of the GreenX library time-frequency component for efficient GW and RPA calculations. Physical Review B, 109(24), 245101. https://doi.org/10.1103/PhysRevB.109.245101 (Original work published 2024)
Rostami, S., & Gonze, X. (2024). Approximations in first-principles volumetric thermal expansion determination. Physical Review B, 110(1). https://doi.org/10.1103/physrevb.110.014103 (Original work published 2024)
Vasilchenko, V., & Gonze, X. (2024). Polarons in the cubic generalized Fröhlich model: Spontaneous symmetry breaking. Physical Review B, 109(18). https://doi.org/10.1103/physrevb.109.184301 (Original work published 2024)
Colleu, T., Fekete, A., Gonze, X., Cloots, A., Liégeois, V., Rignanese, G.-M., & Henrard, L. (2024). Surface enhanced infrared absorption mechanism and modification of the plasmonic response. Journal of Physics: Photonics, 6(2), 25003. https://doi.org/10.1088/2515-7647/ad2529 (Original work published 2024)
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Zwanziger, J. W., Torrent, M., & Gonze, X. (2023). Orbital magnetism and chemical shielding in the projector augmented-wave formalism. Physical Review B, 107(16). https://doi.org/10.1103/physrevb.107.165157 (Original work published 2023)
Tantardini, C., Kvashnin, A. G., Azizi, M., Gonze, X., Gatti, C., Altalhi, T., & Yakobson, B. I. (2023). Electronic Properties of Functionalized Diamanes for Field-Emission Displays. ACS Applied Materials and Interfaces, 15(12), 16317-16326. https://doi.org/10.1021/acsami.3c01536 (Original work published 2023)
de Melo, P. M. M. C., de Abreu, J. C., Guster, I.-B., Giantomassi, M., Zanolli, Z., Gonze, X., & Verstraete, M. J. (2023). High-throughput analysis of Fröhlich-type polaron models. npj Computational Materials, 9(1), 147. https://doi.org/10.1038/s41524-023-01083-8 (Original work published 2023)
Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gygi, F., Gulans, A., et al. (2023). Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering, 31(6), 63301. https://doi.org/10.1088/1361-651x/acdf06 (Original work published 2023)
Brousseau-Couture, V., Gonze, X., & Côté, M. (2023). 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. Physical Review B, 107(11). https://doi.org/10.1103/physrevb.107.115173 (Original work published 2023)
Guster, I.-B., Vasilchenko, V., Azizi, M., Giantomassi, M., & Gonze, X. (2023). Large cylindrical polaron in orthorhombic SnSe: A theoretical study. Physical Review Materials, 7(6), 64604. https://doi.org/10.1103/physrevmaterials.7.064604 (Original work published 2023)
Azizi, M., Wilhelm, J., Golze, D., Giantomassi, M., Panadés-Barrueta, R. L., Delesma, F. A., Buccheri, A., Gulans, A., Rinke, P., Draxl, C., & Gonze, X. (2023). Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations. Journal of Open Source Software, 8(90), 5570. https://doi.org/10.21105/joss.05570 (Original work published 2023)
Bouquiaux, J., Poncé, S., Jia, Y., Miglio, A., Mikami, M., & Gonze, X. (2023). A First-Principles Explanation of the Luminescent Line Shape of SrLiAl3N4:Eu2+ Phosphor for Light-Emitting Diode Applications. Chemistry of Materials, 35(14), 5353-5361. https://doi.org/10.1021/acs.chemmater.3c00537 (Original work published 2023)
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Vasilchenko, V., Zhugayevych, A., & Gonze, X. (2022). Variational polaron equations applied to the anisotropic Fröhlich model. Physical Review B, 105(21), 214301. https://doi.org/10.1103/physrevb.105.214301 (Original work published 2022)
Ramkumar, S. P., Petretto, G., Chen, W., Pereira Coutada Miranda, H., Gonze, X., & Rignanese, G.-M. (2022). First-principles investigation of CZTS Raman spectra. Physical Review Materials, 6(3), 35403. https://doi.org/10.1103/physrevmaterials.6.035403 (Original work published 2022)
Brousseau-Couture, V., Godbout, É., Côté, M., & Gonze, X. (2022). Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization. Physical Review B, 106(8), 85137. https://doi.org/10.1103/physrevb.106.085137 (Original work published 2022)
Tantardini, C., Kokott, S., Gonze, X., Levchenko, S. V., & Saidi, W. A. (2022). “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers. Applied Materials Today, 26, 101380. https://doi.org/10.1016/j.apmt.2022.101380 (Original work published 2022)
de Abreu, J. C., Nery, J. P., Giantomassi, M., Gonze, X., & Verstraete, M. J. (2022). Spectroscopic signatures of nonpolarons: the case of diamond. Physical Chemistry Chemical Physics, 24(20), 12580-12591. https://doi.org/10.1039/d2cp01012g (Original work published 2022)
Gonze, X., Seddon, B., Elliott, J. A., Tantardini, C., & Shapeev, A. V. (2022). Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach. Journal of Chemical Theory and Computation, 18(10), 6099-6110. https://doi.org/10.1021/acs.jctc.2c00673 (Original work published 2022)
Semenok, D. V., Chen, W., Huang, X., Zhou, D., Kruglov, I. A., Mazitov, A. B., Galasso, M., Tantardini, C., Gonze, X., Kvashnin, A. G., Oganov, A. R., & Cui, T. (2022). Sr‐Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22. Advanced Materials, 34(27), 2200924. https://doi.org/10.1002/adma.202200924 (Original work published 2022)
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Tantardini, C., Kvashnin, A. G., Gatti, C., Yakobson, B. I., & Gonze, X. (2021). Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor. ACS Nano, 15(4), 6861-6871. https://doi.org/10.1021/acsnano.0c10609 (Original work published 2021)
Guster, I.-B., Melo, P., Martin, B. A. A., Brousseau-Couture, V., de Abreu, J. C., Miglio, A., Giantomassi, M., Côté, M., Frost, J. M., Verstraete, M. J., & Gonze, X. (2021). Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands. Physical Review B, 104(23), 235123. https://doi.org/10.1103/physrevb.104.235123 (Original work published 2021)
Tantardini, C., & Gonze, X. (2021). Band gap bowing and spectral width of Ga(1−x)InxN alloys for modelling light emitting diodes. Physica B: Condensed Matter, 625, 413481. https://doi.org/10.1016/j.physb.2021.413481 (Original work published 2022)
Bouquiaux, J., Poncé, S., Jia, Y., Miglio, A., Mikami, M., & Gonze, X. (2021). Importance of Long‐Range Channel Sr Displacements for the Narrow Emission in Sr[Li 2 Al 2 O 2 N 2 ]:Eu 2+ Phosphor. Advanced Optical Materials, 2100649. https://doi.org/10.1002/adom.202100649 (Original work published 2021)
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Brunin, G., Pereira Coutada Miranda, H., Giantomassi, M., Royo, M., Stengel, M., Verstraete, M. J., Gonze, X., Rignanese, G.-M., & Hautier, G. (2020). Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. Physical Review Letters, 125(13), 136601. https://doi.org/10.1103/physrevlett.125.136601 (Original work published 2020)
Benoit Van Troeye, Lherbier, A., Dubois, S., Charlier, J.-C., & Gonze, X. (2020). First-principles prediction of lattice coherency in van der Waals heterostructures. arXiv. Submitted. (Original work published 2020)
Miglio, A., Brousseau-Couture, V., Godbout, E., Antonius, G., Chan, Y.-H., Louie, S. G., Côté, M., Giantomassi, M., & Gonze, X. (2020). Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap. npj Computational Materials, 6(1), 167. https://doi.org/10.1038/s41524-020-00434-z (Original work published 2020)
Kumar, V., Di Stefano, D., Rignanese, G.-M., & Gonze, X. (2020). Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity. Journal of Chemical Physics, 152(24), 244101. https://doi.org/10.1063/5.0007648 (Original work published 2020)
Gonze, X., Amadon, B., Antonius, G., Arnardi, F., Baguet, L., Beuken, J.-M., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., Brouwer, N., Bruneval, F., Brunin, G., Cavignac, T., Charraud, J.-B., Chen, W., Côté, M., Cottenier, S., Denier, J., et al. (2020). The Abinit project: Impact, environment and recent developments. Computer Physics Communications, 248, 107042. https://doi.org/10.1016/j.cpc.2019.107042 (Original work published 2020)
Brown-Altvater, F., Antonius, G., Rangel, T., Giantomassi, M., Draxl, C., Gonze, X., Louie, S. G., & Neaton, J. B. (2020). Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene. Physical Review B, 101(16), 165102. https://doi.org/10.1103/physrevb.101.165102 (Original work published 2020)
Romero, A. H., Allan, D. C., Amadon, B., Antonius, G., Applencourt, T., Baguet, L., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., Bruneval, F., Brunin, G., Caliste, D., Côté, M., Denier, J., Dreyer, C., Ghosez, P., Giantomassi, M., Gillet, Y., et al. (2020). ABINIT: Overview and focus on selected capabilities. Journal of Chemical Physics, 152(12), 124102. https://doi.org/10.1063/1.5144261 (Original work published 2020)
Brunin, G., Pereira Coutada Miranda, H., Giantomassi, M., Royo, M., Stengel, M., Verstraete, M. J., Gonze, X., Rignanese, G.-M., & Hautier, G. (2020). Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. Physical Review B, 102(9), 94308. https://doi.org/10.1103/physrevb.102.094308 (Original work published 2020)
Waroquiers, D., George, J., Horton, M., Schenk, S., Persson, K. A., Rignanese, G.-M., Gonze, X., & Hautier, G. (2020). ChemEnv: a fast and robust coordination environment identification tool. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 76(4), 683-695. https://doi.org/10.1107/s2052520620007994 (Original work published 2020)
Jia, Y., Poncé, S., Miglio, A., Mikami, M., & Gonze, X. (2020). Design rule for the emission linewidth of Eu2+-activated phosphors. Journal of Luminescence, 224, 117258. https://doi.org/10.1016/j.jlumin.2020.117258 (Original work published 2020)
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Pike, N. A., Dewandre, A., Van Troeye, B., Gonze, X., & Verstraete, M. J. (2019). Vibrational and dielectric properties of monolayer transition metal dichalcogenides. Physical Review Materials, 3(7), 74009. https://doi.org/10.1103/physrevmaterials.3.074009 (Original work published 2019)
Jia, Y., Poncé, S., Miglio, A., Mikami, M., & Gonze, X. (2019). Beyond the one-dimensional configuration coordinate model of photoluminescence. Physical Review B, 100(15), 155109. https://doi.org/10.1103/physrevb.100.155109 (Original work published 2019)
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Jia, Y., Miglio, A., Mikami, M., & Gonze, X. (2018). Ab initio study of luminescence in Ce-doped Lu2SiO5: The role of oxygen vacancies on emission color and thermal quenching behavior. Physical Review Materials, 2(12), 125202. https://doi.org/10.1103/physrevmaterials.2.125202 (Original work published 2018)
Petretto, G., Gonze, X., Hautier, G., & Rignanese, G.-M. (2018). Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective. Computational Materials Science, 144, 331-337. https://doi.org/10.1016/j.commatsci.2017.12.040 (Original work published 2018)
Nery, J. P., Allen, P. B., Antonius, G., Reining, L., Miglio, A., & Gonze, X. (2018). Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron. Physical Review B, 97(11), 115145. https://doi.org/10.1103/physrevb.97.115145 (Original work published 2018)
Wuttig, M., Deringer, V. L., Gonze, X., Bichara, C., & Raty, J.-Y. (2018). Incipient Metals: Functional Materials with a Unique Bonding Mechanism. Advanced Materials, 30(51), 1803777. https://doi.org/10.1002/adma.201803777 (Original work published 2018)
Sandu, G., Coulombier, M., Kumar, V., Kassa, H. G., Avram, I., Ye, R., Stopin, A., Bonifazi, D., Gohy, J.-F., Leclère, P., Gonze, X., Pardoen, T., Vlad, A., & Melinte, S. (2018). Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries. Scientific Reports, 8, 9794. https://doi.org/10.1038/s41598-018-28108-3 (Original work published 2018)
Pike, N. A., Dewandre, A., Van Troeye, B., Gonze, X., & Verstraete, M. J. (2018). Vibrational and dielectric properties of the bulk transition metal dichalcogenides. Physical Review Materials, 2(6), 63608. https://doi.org/10.1103/physrevmaterials.2.063608 (Original work published 2018)
Gonze, X., Zhou, J. S., & Reining, L. (2018). Variations on the “exact factorization” theme. European Physical Journal B. Condensed Matter and Complex Systems, 91(10). https://doi.org/10.1140/epjb/e2018-90278-2 (Original work published 2018)
Lherbier, A., Vander Marcken, G., Van Troeye, B., Botello-Méndez, A. R., Adjizian, J. J., Hautier, G., Gonze, X., Rignanese, G.-M., & Charlier, J.-C. (2018). Lithiation properties of sp2 carbon allotropes. Physical Review Materials, 2(8), 85408. https://doi.org/10.1103/physrevmaterials.2.085408 (Original work published 2018)
van Setten, M., Giantomassi, M., Bousquet, E., Verstraete, M. J., Hamann, D. R., Gonze, X., & Rignanese, G.-M. (2018). The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. Computer Physics Communications, 226, 39-54. https://doi.org/10.1016/j.cpc.2018.01.012 (Original work published 2018)
Petretto, G., Dwaraknath, S., Pereira Coutada Miranda, H., Winston, D., Giantomassi, M., van Setten, M., Gonze, X., Persson, K. A., Hautier, G., & Rignanese, G.-M. (2018). High-throughput density-functional perturbation theory phonons for inorganic materials. Scientific Data, 5, 180065. https://doi.org/10.1038/sdata.2018.65 (Original work published 2018)
Van Troeye, B., Lherbier, A., Charlier, J.-C., & Gonze, X. (2018). Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures. Physical Review Materials, 2(7), 74001. https://doi.org/10.1103/physrevmaterials.2.074001 (Original work published 2018)
Jia, Y., Miglio, A., Gonze, X., & Mikami, M. (2018). Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate. Journal of Luminescence, 204, 499-505. https://doi.org/10.1016/j.jlumin.2018.08.039 (Original work published 2018)
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Van Troeye, B., van Setten, M., Giantomassi, M., Torrent, M., Rignanese, G.-M., & Gonze, X. (2017). First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties. Physical review. B, Condensed matter and materials physics, 95(2), 24112. https://doi.org/10.1103/PhysRevB.95.024112 (Original work published 2017)
van Setten, M., Giantomassi, M., Gonze, X., Rignanese, G.-M., & Hautier, G. (2017). Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations. Physical Review B, 96(15), 155207. https://doi.org/10.1103/PhysRevB.96.155207 (Original work published 2017)
Gillet, Y., Kontur, S., Giantomassi, M., Draxl, C., & Gonze, X. (2017). Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction. Scientific Reports, 7(1), 7344. https://doi.org/10.1038/s41598-017-07682-y (Original work published 2017)
Jia, Y., Miglio, A., Poncé, S., Mikami, M., & Gonze, X. (2017). First-principles study of the luminescence of Eu2+-doped phosphors. Physical Review B, 96(12), 125132. https://doi.org/10.1103/physrevb.96.125132 (Original work published 2017)
Pike, N. A., Van Troeye, B., Dewandre, A., Petretto, G., Gonze, X., Rignanese, G.-M., & Verstraete, M. J. (2017). Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides. Physical Review B, 95(20), 2201106-1 - 2201106-6. https://doi.org/10.1103/PhysRevB.95.201106 (Original work published 2017)
Waroquiers, D., Gonze, X., Rignanese, G.-M., Welker-Nieuwoudt, C., Rosowski, F., Göbel, M., Schenk, S., Degelmann, P., André, R., Glaum, R., & Hautier, G. (2017). Statistical Analysis of Coordination Environments in Oxides. Chemistry of Materials, 29(19), 8346-8360. https://doi.org/10.1021/acs.chemmater.7b02766 (Original work published 2017)
Jia, Y., Poncé, S., Miglio, A., Mikami, M., & Gonze, X. (2017). Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials. Advanced Optical Materials, 5(7), 1600997. https://doi.org/10.1002/adom.201600997 (Original work published 2017)
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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., et al. (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), aad3000-aad3000. https://doi.org/10.1126/science.aad3000 (Original work published 2016)
Poyyapakkam Ramkumar, S., Gillet, Y., Miglio, A., van Setten, M., Gonze, X., & Rignanese, G.-M. (2016). First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4. Physical review B, 94(224302), 1-10. https://doi.org/10.1103/PhysRevB.94.224302 (Original work published 2016)
Gillet, Y., Giantomassi, M., & Gonze, X. (2016). Efficient on-the-fly interpolation technique for Bethe–Salpeter calculations of optical spectra. Computer Physics Communications, 203C, 83-93. https://doi.org/10.1016/j.cpc.2016.02.008 (Original work published 2016)
Van Troeye, B., Torrent, M., & Gonze, X. (2016). Interatomic force constants including the DFT-D dispersion contribution. Physical review. B, Condensed matter and materials physics, 93(14), 144304. https://doi.org/10.1103/PhysRevB.93.144304 (Original work published 2016)
Weber, M. C., Guennou, M., Toulouse, C., Cazayous, M., Gillet, Y., Gonze, X., & Kreisel, J. (2016). Temperature evolution of the band gap in BiFeO3 traced by resonant Raman scattering. Physical review. B, Condensed matter and materials physics, 93(12), 125204. https://doi.org/10.1103/PhysRevB.93.125204 (Original work published 2016)
Jia, Y., Miglio, A., Poncé, S., Gonze, X., & Mikami, M. (2016). First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification. Physical review. B, Condensed matter and materials physics, 93(15), 155111. https://doi.org/10.1103/PhysRevB.93.155111 (Original work published 2016)
Poncé, S., Jia, Y., Giantomassi, M., Mikami, M., & Gonze, X. (2016). Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles. The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 120(7), 4040-4047. https://doi.org/10.1021/acs.jpcc.5b12361 (Original work published 2016)
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, F., Delaveau, M., Di Gennaro, M., Dorado, B., et al. (2016). Recent developments in the ABINIT software package. Computer Physics Communications, 205, 106-131. https://doi.org/10.1016/j.cpc.2016.04.003 (Original work published 2016)
Meng, Y., Liu, X.-W., Huo, C.-F., Guo, W.-P., Cao, D.-B., Peng, Q., Dearden, A., Gonze, X., Yang, Y., Wang, J., Jiao, H., Li, Y., & Wen, X.-D. (2016). When Density Functional Approximations Meet Iron Oxides. Journal of Chemical Theory and Computation, 12(10), 5132-5144. https://doi.org/10.1021/acs.jctc.6b00640 (Original work published 2016)
del Corro, E., Botello Mendez, A. R., Gillet, Y., Elias, A. L., Terrones, H., Feng, S., Fantini, C., Rhodes, D., Pradhan, N., Balicas, L., Gonze, X., Charlier, J.-C., Terrones, M., & Pimenta, M. A. (2016). Atypical Exciton-Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy. Nano Letters : a journal dedicated to nanoscience and nanotechnology, 16(4), 2363-2368. https://doi.org/10.1021/acs.nanolett.5b05096 (Original work published 2016)
Laflamme Janssen, J., Gillet, Y., Poncé, S., Martin, A., Torrent, M., & Gonze, X. (2016). Precise effective masses from density functional perturbation theory. Physical review. B, Condensed matter and materials physics, 93(20), 205147. https://doi.org/10.1103/PhysRevB.93.205147 (Original work published 2016)
Papier de conférence
Gillet, Y., Draxl, C., & Gonze, X. (2016). First-Principles Study of Frequency-Dependent Resonant Raman Scattering. Invited seminar at TCM, Cavendish Lab, University of Cambridge, Cambridge.
Gillet, Y., Kontur, S., Giantomassi, M., Draxl, C., & Gonze, X. (2016). First-Principles Study of Frequency-Dependent Resonant Raman Scattering. APS March Meeting 2016, Baltimore.
Gillet, Y., Kontur, S., Giantomassi, M., Draxl, C., & Gonze, X. (2016). First-Principles Study of Frequency-Dependent Resonant Raman Scattering. Invited Seminar in University California Santa-Barbara (UCSB), Santa-Barbara, California.
Gillet, Y., Draxl, C., & Gonze, X. (2016). First-Principles Study of Frequency-Dependent Resonant Raman Scattering. Invited Seminar in University of Luxembourg, Luxembourg.
Papier de conférence
Gillet, Y., Giantomassi, M., Gonze, X., Kontur, S., & Draxl, C. (2015). First-principles study of second-order Resonance Raman scattering of silicon. Electron-phonon Meeting, Rome.
Laflamme Janssen, J., & Gonze, X. (2015). Accurate effective masses from first principles. APS March Meeting 2015, San Antonio, TX, USA.
Poncé, S., Gillet, Y., Laflamme Janssen, J., Marini, A., Verstraete, M., & Gonze, X. (2015). Temperature Dependence of the Electronic Structure of Semiconductors and Insulators. CECAM Workshop “Electron-vibration coupling : theoretical and numerical challenges”, Lausanne.
Gillet, Y., Giantomassi, M., & Gonze, X. (2015). Efficient Trilinear Interpolation Technique for Bethe-Salpeter Calculations of Optical Spectra. 7th Abinit Developer Workshop 2015, Liège.
Hautier, G., Miglio, A., Varley, J., Lordi, V., Ceder, G., Rignanese, G.-M., & Gonze, X. (2015). Highthroughput computational search for high mobility transparent conducting oxides. International conference on Combinatorial Materials Research, Ghent, Belgium.
Hautier, G., Bhatia, A., Nilgianskul, T., Miglio, A., Kim, H. J., Kim, K. H., Rignanese, G.-M., Gonze, X., & Suntivich, J. (2015). Identification of a New High Mobility P-Type Transparent Perovskite Oxide through High-Throughput Computational Screening. Materials Research Society (MRS) Fall, Boston, USA.
Gillet, Y., Kontur, S., Giantomassi, M., Draxl, C., & Gonze, X. (2015). First-principles study of frequency-dependent Resonant Raman scattering. CECAM Workshop “Electron-vibration coupling : theoretical and numerical challenges”, Lausanne.
Gillet, Y., Kontur, S., Giantomassi, M., Draxl, C., & Gonze, X. (2015). First-principles study of frequency-dependent Resonant Raman Scattering in solids. PhD Students’ Day, Louvain-la-Neuve.
Gillet, Y., Kontur, S., Giantomassi, M., Draxl, C., & Gonze, X. (2015). First-principles study of frequency-dependent Resonant Raman scattering. Psi-k Conference 2015, San Sebastian (Spain).
Hautier, G., Miglio, A., Varley, J., Lordi, V., Ceder, G., Rignanese, G.-M., & Gonze, X. (2015). Highthroughput computational search for high mobility p and n-type transparent oxides. Materials Research Society Spring meeting, San Francisco, USA,.
Gillet, Y., Abreu Araujo, F., & Gonze, X. (2015). AbinitGUI : what’s up, doc ? 7th Abinit Developer Workshop 2015, Liège (Belgium).
Article de journal
Gonze, X. (2015). Le prix Nobel de Physique 2014 : “Et la lumière fut !”. Revue des Questions Scientifiques, 186(4), 495-518. (Original work published 2015)
Bhatia, A., Hautier, G., Nilgianskul, T., Miglio, A., Sun, J., Kim, H. J., Kim, K. H., Chen, S., Rignanese, G.-M., Gonze, X., & Suntivich, J. (2015). High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening. Chemistry of Materials, 28(1), 30-34. https://doi.org/10.1021/acs.chemmater.5b03794 (Original work published 2016)
Antonius, G., Poncé, S., Lantagne-Hurtubise, E., Auclair, G., Gonze, X., & Côté, M. (2015). Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure. Physical review. B, Condensed matter and materials physics, 92(8), 85137. https://doi.org/10.1103/PhysRevB.92.085137 (Original work published 2015)
Marini, A., Poncé, S., & Gonze, X. (2015). Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point. Physical review. B, Condensed matter and materials physics, 91(22), 224310. https://doi.org/10.1103/PhysRevB.91.224310 (Original work published 2015)
Poncé, S., Gillet, Y., Laflamme Janssen, J., Marini, A., Verstraete, M., & Gonze, X. (2015). Temperature dependence of the electronic structure of semiconductors and insulators. Journal of Chemical Physics, 143, 102813. https://doi.org/10.1063/1.4927081 (Original work published 2015)
Papier de conférence
Hautier, G., Miglio, A., Varley, J., Ceder, G., Rignanese, G.-M., & Gonze, X. (2014). What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis. American Chemical Society Spring Meeting, Dallas, USA.
Gillet, Y., Giantomassi, M., Gonze, X., Kontur, S., & Draxl, C. (2014). First-principles study of resonant Raman intensities in semiconductors: the role of excitonic effects. Seminar at the Humboldt-Universitat zu Berlin, Berlin.
Poncé, S., Giantomassi, M., Mikami, M., & Gonze, X. (2014). Electronic structure of Eu-doped Ba-Si oxynitrides for w-LED application. IMCN Ph.D. Student’s day, Louvain-la-Neuve - Belgium.
Marini, A., Poncé, S., Cannuccia, E., & Gonze, X. (2014). 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.
Poncé, S., Geadah-Antonius, G., Boulanger, P., Cannuccia, E., Marini, A., Côté, M., & Gonze, X. (2014). Zero-point motion effect on the bandgap of diamond: validation of codes. DPG Spring Meeting, Dresden, Germany.
Hautier, G., Miglio, A., Varley, J., Ceder, G., Rignanese, G.-M., & Gonze, X. (2014). Identification and design of low hole effective mass p-type transparent conducting oxides through high-throughput computing. Materials Research Society (MRS), San Francisco, USA.
Hautier, G., Miglio, A., Waroquiers, D., Rignanese, G.-M., & Gonze, X. (2014). Finding the lowest electron effective mass oxides through high-throughput computing. Materials Research Society Fall meeting, Boston, USA.
Gillet, Y., Giantomassi, M., & Gonze, X. (2014). First-principles study of excitonic effects in Raman intensities. DPG Spring Meeting, Dresden (Germany).
Laflamme Janssen, J., & Gonze, X. (2014). Accurate effective masses from first principles. 19th European Theoretical Spectroscopy Facility Workshop on Electronic Excitations, Zaragoza, Spain.
Gillet, Y., Giantomassi, M., & Gonze, X. (2014). First-principles study of resonant Raman intensities in semiconductors: the role of excitonic effects. ETSF electron-phonon collaboration team meeting, Berlin (Germany).
Gillet, Y., Giantomassi, M., Gonze, X., Kontur, S., & Draxl, C. (2014). First-principles study of second-order Resonance Raman scattering. Seminar at the Humboldt-Universitat zu Berlin, Berlin.
Poncé, S., Geadah-Antonius, G., Gillet, Y., Boulanger, P., Marini, A., Mikami, M., & Gonze, X. (2014). Temperature dependence in Abinit. Abinit core-developper meeting, Paris - France.
Poncé, S., Giantomassi, M., Mikami, M., & Gonze, X. (2014). Electronic structure of Eu-doped Ba-Si oxynitrides for w-LED application. The International Conference on Luminescence, Wroclaw (Poland).
Gillet, Y., Abreu Araujo, F., & Gonze, X. (2014). Update on the Abinit GUI. Abinit Core Developers meeting, Paris.
Article de journal
Bruneval, F., Crocombette, J.-P., Gonze, X., Dorado, B., Torrent, M., & Jollet, F. (2014). Consistent treatment of charged systems within periodic boundary conditions: The projectoraugmented-wave and pseudopotential methods revisited. Physical review. B, Condensed matter and materials physics, 89(4), 045116 1-13. https://doi.org/10.1103/PhysRevB.89.045116 (Original work published 2014)
Miglio, A., Saniz, R., Waroquiers, D., Stankovski, M., Giantomassi, M., Hautier, G., Rignanese, G.-M., & Gonze, X. (2014). Computed electronic and optical properties of SnO2 under compressive stress. Optical Materials, 38(1), 161-166. https://doi.org/10.1016/j.optmat.2014.10.017 (Original work published 2014)
Poncé, S., Geadah-Antonius, G., Gillet, Y., Boulanger, P., Laflamme Janssen, J., Marini, A., Côté, M., & Gonze, X. (2014). Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation. Physical Review B, 90(21), 214304. https://doi.org/10.1103/PhysRevB.90.214304 (Original work published 2014)
Van Troeye, B., Gillet, Y., Poncé, S., & Gonze, X. (2014). First-principles characterization of the electronic and optical properties of hexagonal LiIO3. Optical Materials, 36, 1494-1501. https://doi.org/10.1016/j.optmat.2014.04.009 (Original work published 2014)
Shaltaf, R., Juwhari, H. K., Hamad, B., Khalifeh, J., Rignanese, G.-M., & Gonze, X. (2014). Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles. Journal of Applied Physics, 115(7), 74103. https://doi.org/10.1063/1.4866357 (Original work published 2014)
Hautier, G., Miglio, A., Waroquiers, D., Rignanese, G.-M., & Gonze, X. (2014). How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. Chemistry of Materials, 26(19), 5447-5458. https://doi.org/10.1021/cm404079a (Original work published 2014)
Geadah-Antonius, G., Poncé, S., Boulanger, P., Côté, M., & Gonze, X. (2014). Many-Body Effects on the Zero-Point Renormalization of the Band Structure. Physical Review Letters, 112(21), 215501. https://doi.org/10.1103/PhysRevLett.112.215501 (Original work published 2014)
Poncé, S., Antonius, G., Boulanger, P., Cannuccia, E., Marini, A., Côté, M., & Gonze, X. (2014). 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. Computational Materials Science, 83, 341-348. https://doi.org/10.1016/j.commatsci.2013.11.031 (Original work published 2014)
Papier de conférence
Hautier, G., Miglio, A., Varley, J., Ceder, G., Rignanese, G.-M., & Gonze, X. (2013). Identification of Low Hole Effective Mass Novel P-Type Transparent Conducting Oxides by High-Throughput Computing. Materials Research Society (MRS) Fall meeting, Boston, USA.
Gillet, Y., Giantomassi, M., & Gonze, X. (2013). Excitonic effects in Raman intensities : an ab initio study. “ETSF Young Researchers’ Meeting 2013 - Beyond density-functional theory – Experimental and industrial connection”, Budapest, Hungary.
Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M., & Gonze, X. (2013). Identification and design of novel p-type Transparent Conducting Oxides through high-throughput computing. European Materials Research Society Spring Meeting 2013, Strasbourg, France.
Gillet, Y., Giantomassi, M., & Gonze, X. (2013). 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.
Poncé, S., Geadah-Antonius, G., Boulanger, P., Cannucia, E., Marini, A., Côté, M., & Gonze, X. (2013). Validation of the zero-point motion calculations and many-body effects in diamond. Electron-phonon Meeting, Louvain-la-Neuve – Belgiumµ.
Geadah-Antonius, G., Poncé, S., Côté, M., & Gonze, X. (2013). The Zero-Point Renormalization in Diamond. APS March meeting, Baltimore – USA.
Poncé, S. (2013). Validation based on electron-phonon matrix element in Abinit and PWSCF/Yambo.
Poncé, S., Gillet, Y., Giantomassi, M., Verstraete, M., & Gonze, X. (2013). Electron-phonon matrices and symmetries in Abinit. Abinit core-developer meeting, Louvain-la-Neuve – Belgium.
Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M., & Gonze, X. (2013). A High-Throughput Computational Search for New Transparent Conducting Oxides. American Physical Society March Meeting 2013, Baltimore, USA.
Rignanese, G.-M., Hautier, G., Miglio, A., Gonze, X., & Ceder, G. (2013). 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.
Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M., & Gonze, X. (2013). 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.
Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M., & Gonze, X. (2013). 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, Y., Giantomassi, M., & Gonze, X. (2013). Bethe-Salpeter methodology and resonant Raman spectroscopy. “6th International ABINIT developer workshop 2013”, Dinard, France.
Antonius, G., Côté, M., Giantomassi, M., Gonze, X., Hautier, G., Rignanese, G.-M., Stankovski, M., & Waroquiers, D. (2013). Towards high-throughput ab initio calculations using ABINIT. 6th International ABINIT Developer Workshop, Dinard, France.
Geadah-Antonius, G., Poncé, S., Boulanger, P., Côté, M., & Gonze, X. (2013). The Zero-Point Renormalization in Diamond. CAP Annual meeting, Montreal – Canada.
Poncé, S., Geadah-Antonius, G., Marini, A., Côté, M., & Gonze, X. (2013). Validation of calculations based on electron-phonon matrix element in Abinit and PWSCF/Yambo. 10th ETSF Young Researcher’s Meeting, Budapest – Hungary.
Marini, A., Poncé, S., Cannuccia, E., & Gonze, X. (2013). On the merging of DF(P)T and Many-Body Perturbation theory: a practical scheme. 18th ETSF Workshop on Electronic Excitations, Luxembourg city – Luxembourg.
Article de journal
Da Pieve, F., Hogan, C., Lamoen, D., Verbeeck, J., Vanmeert, F., Radepont, M., Cotte, M., Janssens, K., Gonze, X., & Van Tendeloo, G. (2013). Casting Light on the Darkening of Colors in Historical Paintings. Physical Review Letters, 111, 208302 1-5. https://doi.org/10.1103/PhysRevLett.111.208302 (Original work published 2013)
Gillet, Y., Giantomassi, M., & Gonze, X. (2013). First-principles study of excitonic effects in Raman intensities. Physical review. B, Condensed matter and materials physics, 88(9), 94305. https://doi.org/10.1103/PhysRevB.88.094305 (Original work published 2013)
Espejo, C., Rangel, T., Romero, A. H., Gonze, X., & Rignanese, G.-M. (2013). Band structure tunability in MoS2 under interlayer compression: A DFT and GW study. Physical Review B, 87(24), 245114 (6/17). https://doi.org/10.1103/PhysRevB.87.245114 (Original work published 2013)
Da Pieve, F., Di Matteo, S., Rangel, T., Giantomassi, M., Lamoen, D., Rignanese, G.-M., & Gonze, X. (2013). Origin of Magnetism and Quasiparticles Properties in Cr-Doped TiO2. Physical Review Letters, 110(13), 136402. https://doi.org/10.1103/PhysRevLett.110.136402 (Original work published 2013)
Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M., & Gonze, X. (2013). Identification and design principles of low hole effective mass p-type transparent conducting oxides. Nature Communications, 4, 2292. https://doi.org/10.1038/ncomms3292 (Original work published 2013)
Waroquiers, D., Lherbier, A., Miglio, A., Stankovski, M., Poncé, S., Oliveira, M. J. T., Giantomassi, M., Rignanese, G.-M., & Gonze, X. (2013). Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory. Physical Review B - Condensed Matter and Materials Physics, 87(7), 75121. https://doi.org/10.1103/PhysRevB.87.075121 (Original work published 2013)
Restrepo-Gutiérrez, O. A., Gonze, X., Bertrand, P., & Delcorte, A. (2013). Computer simulations of cluster impacts : effect of the atomic masses of the projectile and target. Physical Chemistry Chemical Physics, 15, 7621-7627. https://doi.org/10.1039/C3CP50346A (Original work published 2013)
Oliveira, M., & Gonze, X. (2013). Spin–orbit effects in the bismuth atom and dimer: tight-binding and density functional theorycomparison. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 46, 95101. https://doi.org/10.1088/0953-4075/46/9/095101 (Original work published 2013)
Bertrand, B., Poncé, S., Waroquiers, D., Stankovski, M., Giantomassi, M., Mikami, M., & Gonze, X. (2013). Quasiparticle electronic structure of barium-silicon oxynitrides for white-LED application. Physical Review B, 88(7), 075136 1-10. https://doi.org/10.1103/PhysRevB.88.075136 (Original work published 2013)
Poncé, S., Bertrand, B., Smet, P. F., Poelman, D., Mikami, M., & Gonze, X. (2013). First-principles and experimental characterization of the electronic and opticalproperties of CaS and CaO. Optical Materials, 35, 1477-1480. https://doi.org/10.1016/j.optmat.2013.03.001 (Original work published 2013)
Article de journal
Avendano Franco, G., Piraux, B., Grüning, M., & Gonze, X. (2012). Time-dependent density functional theory study of charge transfer in collisions. Theoretical Chemistry Accounts, 131, 10. https://doi.org/10.1007/s00214-012-1289-5 (Original work published 2012)
Miglio, A., Waroquiers, D., Antonius, G., Giantomassi, M., Stankovski, M., Côté, M., Gonze, X., & Rignanese, G.-M. (2012). Effects of plasmon pole models on the G0W0 electronic structure of various oxides. European Physical Journal B. Condensed Matter and Complex Systems, 85(9), 322. https://doi.org/10.1140/epjb/e2012-30121-4 (Original work published 2012)
Leroux, S., & Gonze, X. (2012). Accurate quantum-mechanical evaluation of the electric polarization of periodic solids using a multi-step method. Computational Materials Science, 63, 312-318. https://doi.org/10.1016/j.commatsci.2012.06.022 (Original work published 2012)
Zwanziger, J. W., Galbraith, J., Kipouros, Y., Torrent, M., Giantomassi, M., & Gonze, X. (2012). Finite homogeneous electric fields in the augmented plane wave formalism : applications to linear and nonlinear response. Computational Materials Science, 58, 113-118. https://doi.org/10.1016/j.commatsci.2012.01.028 (Original work published 2012)
Matsuura, A., Thrupp, N., Gonze, X., Pouillon, Y., Bruant, G., & Onida, G. (2012). The ETSF : an e-infrastructure to bridge simulation and experiment. Computing in Science & Engineering : the bimonthly magazine of computational tools and method, 14, 22-32. https://doi.org/10.1109/MCSE.2011.76 (Original work published 2012)
Espejo, C., Rangel Gordillo, T., Pouillon, Y., Romero, A. H., & Gonze, X. (2012). Wannier functions approach to van der Waals interactions in ABINIT. Computer Physics Communications, 183, 480-485. https://doi.org/10.1016/j.cpc.2011.11.003 (Original work published 2012)
Papier de conférence
Poncé, S., Stankovski, M., Marini, A., Geadah-Antonius, G., Côté, M., & Gonze, X. (2012). 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.
Poncé, S., Gonze, X., Bertrand, B., Smet, P., Poelman, D., & Mikami, M. (2012). Ab initio and experimental study of the optical properties of alkaline-earth chalcogenide. Photoluminescence in rare earths: photonic materials and device, Kyoto – Japan.
Poncé, S., Stankovski, M., Marini, A., Geadah-Antonius, G., Côté, M., & Gonze, X. (2012). Successes and problems of verication and validation: electron-phonon and pseudopotentials comparisons. 7th ETSF Workshop on Electronic Excitations, Coimbra - Portugal.
Gonze, X., Verstraete, M., Audouze, C., Torrent, M., & Jollet, F. (2012). Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit. AIP Conference Proceedings, 1504, 944-947. https://doi.org/10.1063/1.4771852 (Original work published 2013)
Hautier, G., Miglio, A., Rignanese, G.-M., Gonze, X., Jain, A., Persson, K., Ong, S. P., & Ceder, G. (2012). High-throughput ab initio computations for materials discovery and the Materials project Database. European Theoretical Spectroscopy Facility (ETSF) workshop, Coimbra, Portugal.
Poncé, S., Stankovski, M., Rignanese, G.-M., Geadah-Antonius, G., Côté, M., & Gonze, X. (2012). 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.
Article de journal
Gruning, M., Marini, A., & Gonze, X. (2011). Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems. Computational Materials Science, 50(7), 2148-2156. https://doi.org/10.1016/j.commatsci.2011.02.021 (Original work published 2011)
Peelaers, H., Partoens, B., Giantomassi, M., Rangel, T., Goossens, E., Rignanese, G.-M., Gonze, X., & Peeters, F. M. (2011). Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts. Physical review. B, Condensed matter and materials physics, 83(4), 45306. https://doi.org/10.1103/PhysRevB.83.045306 (Original work published 2011)
Stankovski, M., Antonius, G., Waroquiers, D., Miglio, A., Dixit, H., Sankaran, K., Giantomassi, M., Gonze, X., Côté, M., & Rignanese, G.-M. (2011). G0W0 band gap of ZnO: Effects of plasmon-pole models. Physical Review B, 84(24), 241201. https://doi.org/10.1103/PhysRevB.84.241201 (Original work published 2011)
Pouillon, Y., Beuken, J.-M., Deutsch, T., Torrent, M., & Gonze, X. (2011). Organizing Software Growth and Distributed Development: The Case of Abinit. Computing in Science & Engineering : the bimonthly magazine of computational tools and method, 13(1), 62-69. https://doi.org/10.1109/MCSE.2011.13 (Original work published 2011)
Gonze, X., Boulanger, P., & Cote, M. (2011). Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure. Annalen der Physik, 523(1-2), 168-178. https://doi.org/10.1002/andp.201000100 (Original work published 2011)
Gonze, X., & Zwanziger, J. W. (2011). Density-operator theory of orbital magnetic susceptibility in periodic insulators. Physical review b, 84(6), 064445: 1-5. https://doi.org/10.1103/PhysRevB.84.064445 (Original work published 2011)
Papier de conférence
Mikami, M., Kijima, N., Bertrand, B., Stankovski, M., & Gonze, X. (2011). 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.
Poncé, S., Boulanger, P., Geadah-Antonius, G., Côté, M., & Gonze, X. (2011). Validation in Abinit of ZPM. Electronphonon meeting, Graz – Austria.
Chapitre de livre
Caracas, R., & Gonze, X. (2010). Ab Initio lattice dynamics and thermodynamical properties. In Chaplot S., Mittal R., Choudhury N. (ed.), Thermodynamic Properties of Solids : experiment and modeling (p. p. 291-312). Wiley-VCH.
Article de journal
Motta, C., Giantomassi, M., Cazzaniga, M., Gaal-Nagy, K., & Gonze, X. (2010). Implementation of techniques for computing optical properties in 0-3 dimensions, including a real-space cutoff, in ABINIT. Computational Materials Science, 50(2), 698-703. https://doi.org/10.1016/j.commatsci.2010.09.036 (Original work published 2010)
Papier de conférence
Lherbier, A., Rignanese, G.-M., Gonze, X., & Charlier, J.-C. (2009). Improvements of STM calculations and kinetic energy density implementation in ABINIT. GdR DFT, Autrans, France.
Article de journal
Shaltaf, R., Rangel, T., Grüning, M., Gonze, X., Rignanese, G.-M., & Hamann, D. R. (2009). Electronic properties of zircon and hafnon from many-body perturbation theory. Physical Review B, 79(19), 195101. https://doi.org/10.1103/PhysRevB.79.195101 (Original work published 2009)
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann D.R., Hermet, P., Jollet, F., Jomard, G., et al. (2009). ABINIT: First-principles approach to material and nanosystem properties. Computer Physics Communications, 180(12), 2582-2615. https://doi.org/10.1016/j.cpc.2009.07.007 (Original work published 2009)
Durgun, E., Ghosez, Ph., Shaltaf, R., Gonze, X., & Raty, J.-Y. (2009). Polarization Vortices in Germanium Telluride Nanoplatelets: A Theoretical Study. Physical Review Letters, 103(24), 247601 : 1-4. https://doi.org/10.1103/PhysRevLett.103.247601 (Original work published 2009)
Shaltaf, R., Gonze, X., Cardona, M., Kremer, R., & Siegle, G. (2009). Lattice dynamics and specific heat of alpha-GeTe: Theoretical and experimental study. Physical review. B, Condensed matter and materials physics, 79(7), 075204 : 1-7. https://doi.org/10.1103/PhysRevB.79.075204 (Original work published 2009)
Dumont, J., Sporken, R., Verstraete, M. J., Ghijsen, J., & Gonze, X. (2009). Demixing processes in AgPd superlattices. Journal of Physics: Condensed Matter, 21(31), 315002 : 1-11. https://doi.org/10.1088/0953-8984/21/31/315002 (Original work published 2009)
Grüning, M., Marini, A., & Gonze, X. (2009). Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm-Dancoff Approximation. Nano Letters : a journal dedicated to nanoscience and nanotechnology, 9(8), 2820-2824. https://doi.org/10.1021/nl803717g (Original work published 2009)
Article de journal
Romero, A. H., Cardona, M., Kremer, R., Lauck, R., Siegle, G., Serrano, J., & Gonze, X. (2008). Lattice properties of PbX (X=S, Se, Te): Experimental studies and ab initio calculations including spin-orbit effects. Physical review. B, Condensed matter and materials physics, 78(22), 224302 : 1-9. https://doi.org/10.1103/PhysRevB.78.224302 (Original work published 2008)
Torrent, M., Jollet, F., Bottin, F., Zerah, G., & Gonze, X. (2008). Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure. Computational Materials Science, 42(2), 337-351. https://doi.org/10.1016/j.commatsci.2007.07.020 (Original work published 2008)
Bruneval, F., & Gonze, X. (2008). Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems. Physical review. B, Condensed matter and materials physics, 78(8), 085125 : 1-9. https://doi.org/10.1103/PhysRevB.78.085125 (Original work published 2008)
Caliste, D., Pouillon, Y., Verstraete, M. J., Olevano, V., & Gonze, X. (2008). Sharing electronic structure and crystallographic data with ETSF_IO. Computer Physics Communications, 179(10), 748-758. https://doi.org/10.1016/j.cpc.2008.05.007 (Original work published 2008)
Audouze, C., Jollet, F., Torrent, M., & Gonze, X. (2008). Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level. Physical review. B, Condensed matter and materials physics, 78(3), 035105 : 1-14. https://doi.org/10.1103/PhysRevB.78.035105 (Original work published 2008)
Verstraete, M. J., Torrent, M., Jollet, F., Zerah, G., & Gonze, X. (2008). Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead. Physical review. B, Condensed matter and materials physics, 78(4), 045119 : 1-9. https://doi.org/10.1103/PhysRevB.78.045119 (Original work published 2008)
Shaltaf, R., Durgun, E., Raty, J.-Y., Ghosez, Ph., & Gonze, X. (2008). Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory. Physical review. B, Condensed matter and materials physics, 78(20), 205203. https://doi.org/10.1103/PhysRevB.78.205203 (Original work published 2008)
Shaltaf, R., Rignanese, G.-M., Gonze, X., Giustino, F., & Pasquarello, A. (2008). Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory. Physical Review Letters, 100(18), 186401. https://doi.org/10.1103/PhysRevLett.100.186401 (Original work published 2008)
Anglade, P.-M., & Gonze, X. (2008). Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method. Physical review. B, Condensed matter and materials physics, 78(4), 045126 : 1-11. https://doi.org/10.1103/PhysRevB.78.045126 (Original work published 2008)
Pouillon, Y., & Gonze, X. (2008). Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT. Psi-k Newsletter, 90, 57-67. (Original work published 2008)
Gonze, X., Almbladh, C.-O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M. A. L., Olevano, V., Pouillon, Y., & Verstraete, M. J. (2008). Specification of an extensible and portable file format for electronic structure and crystallographic data. Computational Materials Science, 43(4), 1056-1065. https://doi.org/10.1016/j.commatsci.2008.02.023 (Original work published 2008)
Article de journal
Gruening, M., & Gonze, X. (2007). Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel. Physical review. B, Condensed matter and materials physics, 76(3), 035126 : 1-6. https://doi.org/10.1103/PhysRevB.76.035126 (Original work published 2007)
Diaz-Sanchez, L. E., Romero, A. H., & Gonze, X. (2007). Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction. Physical review. B, Condensed matter and materials physics, 76(10), 104302 : 1-7. https://doi.org/10.1103/PhysRevB.76.104302 (Original work published 2007)
Gonze, X., Almbladh, C.-O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M., Olevano, V., Pouillon, Y., & Verstraete, M. (2007). An extensible and portable file format for electronic structure and crystallographic data. Psi-k Newsletter, 83, 53-62. (Original work published 2007)
Diaz-Sanchez, L. E., Romero, A. H., Cardona, M., Kremer, R., & Gonze, X. (2007). Effect of the spin-orbit interaction on the thermodynamic properties of crystals: Specific heat of bismuth. Physical Review Letters, 99(16), 165504 : 1-4. https://doi.org/10.1103/PhysRevLett.99.165504 (Original work published 2007)
Article de journal
Detraux, F., Finocchi, F., & Gonze, X. (2006). First-principles study of PbSiO3 alamosite. Physical review. B, Condensed matter and materials physics, 73(16), 165208 : 1-6. https://doi.org/10.1103/PhysRevB.73.165208 (Original work published 2006)
Caracas, R., & Gonze, X. (2006). First-principles study of high-temperature phases of K2SeO4. Physical review. B, Condensed matter and materials physics, 74(19), 195111 : 1-4. https://doi.org/10.1103/PhysRevB.74.195111 (Original work published 2006)
Audouze, C., Jollet, F., Torrent, M., & Gonze, X. (2006). Projector augmented-wave approach to density-functional perturbation theory. Physical review. B, Condensed matter and materials physics, 73(23), 235101 : 1-18. https://doi.org/10.1103/PhysRevB.73.235101 (Original work published 2006)
Verstraete, M., & Gonze, X. (2006). Phonon band structure and electron-phonon interaction in metallic nanowires. Physical Review. B, Condensed Matter, 74(153408), 1-4. https://doi.org/10.1103/PhysRevB.74.153408 (Original work published 2006)
Solomko, V., Verstraete, M. J., Delcorte, A., Garrison, B. J., Gonze, X., & Bertrand, P. (2006). Modeling the dissociation and ionization of a sputtered organic molecule. Applied Surface Science, 252(19), 6459-6462. https://doi.org/10.1016/j.apsusc.2006.02.075 (Original work published 2006)
Article de journal
Caracas, R., & Gonze, X. (2005). First-principles determination of the dynamical properties of Pb2MgTeO6. Physical review. B, Condensed matter and materials physics, 71(5), 54101. https://doi.org/10.1103/PhysRevB.71.054101 (Original work published 2005)
Gonze, X., Rignanese, G.-M., & Caracas, R. (2005). First-principle studies of the lattice dynamics of crystals, and related properties. Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials, 220(5-6), 458-472. https://doi.org/10.1524/zkri.220.5.458.65077 (Original work published 2005)
Fuchs, M., Niquet, Y., Gonze, X., & Burke, K. (2005). Describing static correlation in bond dissociation by Kohn-Sham density functional theory. Journal of Chemical Physics, 122(9), 094116:1-09411613. https://doi.org/10.1063/1.1858371 (Original work published 2005)
Caracas, R., & Gonze, X. (2005). First-principle study of materials involved in incommensurate transitions. Zeit. Kristall., 220, 511-520. (Original work published 2005)
Veithen, M., Gonze, X., & Ghosez, P. (2005). Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory. Physical review. B, Condensed matter and materials physics, 71(12), 125107:1-12510714. https://doi.org/10.1103/PhysRevB.71.125107 (Original work published 2005)
Rignanese, G.-M., Rocquefelte, X., Gonze, X., & Pasquarello, A. (2005). Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation. International Journal of Quantum Chemistry, 101(6), 793-801. https://doi.org/10.1002/qua.20339 (Original work published 2005)
Gonze, X., Rignanese, G.-M., Verstraete, M. J., Beuken, J.-M., Pouillon, Y., Caracas, R., Jollet, F., Torrent, M., Zerah, G., Mikami, M., Ghosez, P., Veithen, M., Raty, J., Olevano, V., Bruneval, F., Reining, L., Godby, R., Onida, G., Hamann, D., & Allan, DC. (2005). A brief introduction to the ABINIT software package. Zeitschrift fuer Kristallographie, 220(5-6), 558-562. https://doi.org/10.1524/zkri.220.5.558.65066 (Original work published 2005)
Wiame, F., Dumont, J., Sporken, R., Verstraete, M. J., & Gonze, X. (2005). Atomic structure of the Te/Si(100)-(2x1) surface. Physical review. B, Condensed matter and materials physics, 72(3). https://doi.org/10.1103/PhysRevB.72.033302 (Original work published 2005)
Caracas, R., & Gonze, X. (2005). First-principles study of the electronic properties of A(2)B(3) minerals, with A=Bi,Sb and B=S,Se. Physics and Chemistry of Minerals, 32(4), 295-300. https://doi.org/10.1007/s00269-005-0470-y (Original work published 2005)
Papier de conférence
Niquet, Y., Fuchs, M., & Gonze, X. (2005). Avoiding asymptotic divergence of the potential from orbital- and energy-dependent exchange-correlation functionals. International Journal of Quantum Chemistry, 101(6), 635-644. https://doi.org/10.1002/qua.20320 (Original work published 2005)
Article de journal
Klug, D., Tse, J., Liu, Z., Gonze, X., & Hemley, R. (2004). Anomalous transformations in ice VIII. Physical review. B, Condensed matter and materials physics, 70(14), 144113:1-144113:4. https://doi.org/10.1103/PhysRevB.70.144113 (Original work published 2004)
Detraux, F., & Gonze, X. (2004). Photoelasticity of alpha-quartz from first principles. Physical review. B, Condensed matter and materials physics, 63(11), 115118:1-115118:7. (Original work published 2004)
Ghosez, P., Gonze, X., & Godby, RW. (2004). Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems. Physical review. B, Condensed matter and materials physics, 56(20), 12811-12817. https://doi.org/10.1103/PhysRevB.56.12811 (Original work published 2004)
Rignanese, G.-M., Charlier, J.-C., & Gonze, X. (2004). First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) alpha-quartz surface. Physical Chemistry Chemical Physics, 6(8), 1920-1925. https://doi.org/10.1039/b311842h (Original work published 2004)
Verstraete, M., Dumont, J., Mirabella, F., Wiame, F., Gonze, X., & et al. (2004). Electronic structure of Ag-Pd heterostructures. Computational Materials Science, 30, 34-43. (Original work published 2004)
Caracas, R., & Gonze, X. (2004). Structural, electronic, and dynamical properties of calaverite AuTe2 under pressure. Physical review. B, Condensed matter and materials physics, 69(14), 144114:1-144114:7. https://doi.org/10.1103/PhysRevB.69.144114 (Original work published 2004)
Verstraete, M., & Gonze, X. (2004). Metals at finite temperature : a modified smearing scheme. Computational Materials Science, 30, 27-33. https://doi.org/10.1016/j.commatsci.2004.01.006 (Original work published 2004)
Rignanese, G.-M., Gonze, X., Jun, G., Cho, K., & Pasquarello, A. (2004). First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium. Physical review. B, Condensed matter and materials physics, 69(18). https://doi.org/10.1103/PhysRevB.69.184301 (Original work published 2004)
Veithen, M., Gonze, X., & Ghosez, P. (2004). First-principles study of the electro-optic effect in ferroelectric oxides. Physical Review Letters, 93(18), 187401:1-187401:4. https://doi.org/10.1103/PhysRevLett.93.187401 (Original work published 2004)
Umari, P., Gonze, X., & Pasquarello, A. (2004). Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme. Physical review. B, Condensed matter and materials physics, 69(23), 235102:1-23510211. https://doi.org/10.1103/PhysRevB.69.235102 (Original work published 2004)
Verstraete, M. J., Dumont, J., Sporken, R., Johnson, R. L., Wiame, F., Temst, K., Swerts, J., Mirabella, F., Ghijsen, J., & Gonze, X. (2004). Structural and electronic properties of Ag-Pd superlattices. Physical Review. B, Condensed Matter, 70(20), 205427:1-205427:8. https://doi.org/10.1103/PhysRevB.70.205427 (Original work published 2004)
Gonze, X., Zerah, G., Jakobsen, K. W., & Hinsen, K. (2004). The free software project for atomic-scale simulations. SIMU Newsletter, 5, 1-6. (Original work published 2004)
Gonze, X., & Finocchi, F. (2004). Pseudopotentials plane waves - Projector augmented waves: A primer. Physica Scripta : an international journal for experimental and theoretical physics, T109, 40-47. https://doi.org/10.1238/Physica.Topical.109a00040 (Original work published 2004)
Niquet, Y., & Gonze, X. (2004). Band-gap energy in the random-phase approximation to density-functional theory. Physical review. B, Condensed matter and materials physics, 70(24), 245115:1-24511512. https://doi.org/10.1103/PhysRevB.70.245115 (Original work published 2004)
Caracas, R., & Gonze, X. (2004). High-pressure isosymmetrical phase transition in calaverite. Physics and Chemistry of Minerals, 31(8), 553-558. https://doi.org/10.1007/s00269-004-0417-8 (Original work published 2004)
Chapitre de livre
Rignanese, G.-M., Gonze, X., & Pasquarello, A. (2004). Ab-initio calculations of the structural, electronic and dynamical properties of high-k dielectrics. In M. Houssa (ed.), High-k gate dielectrics (p. p. pp 431-466). Institute of Physics Publishing.
Article de journal
Zaitsev, A., Detraux, F., Pleskachevskii, Y., & Gonze, X. (2003). Density-functional study of methanol adsorption on the Al(100) surface. Physics of the Solid State, 45(12), 2218-2224. https://doi.org/10.1134/1.1635488 (Original work published 2003)
Verstraete, M. J., & Gonze, X. (2003). First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2. Physical review. B, Condensed matter and materials physics, 68(19), 195123:1-195123:7. https://doi.org/10.1103/PhysRevB.68.195123 (Original work published 2003)
Wojciechowski, I., Delcorte, A., Gonze, X., & Bertrand, P. (2003). Mechanism of metal cationization in organic SIMS. Applied Surface Science, 203/204, 102-105. https://doi.org/10.1016/S0169-4332(02)00708-0 (Original work published 2003)
Niquet, Y., Fuchs, M., & Gonze, X. (2003). Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework. Physical review. A, Atomic, molecular, and optical physics, 68(3), 032507:1-03250713. https://doi.org/10.1103/PhysRevA.68.032507 (Original work published 2003)
Niquet, Y.-M., Fuchs, M., & Gonze, X. (2003). Comment on “investigation of the correlation potential from Kohn-Sham perturbation theory”. Physical Review Letters, 90(21), 219301; discussion 219302. https://doi.org/10.1103/PhysRevLett.90.219301 (Original work published 2003)
Caracas, R., & Gonze, X. (2003). Ab initio determination of the ground-state properties of Ca2MgSi2O7 akermanite. Physical review. B, Condensed matter and materials physics, 68(18), 184102:1-184102:7. https://doi.org/10.1103/PhysRevB.68.184102 (Original work published 2003)
Fuchs, M., Burke, K., Niquet, Y., & Gonze, X. (2003). Comment on “Total energy method from many-body formulation”. Physical Review Letters, 90(18), 189701. https://doi.org/10.1103/PhysRevLett.90.189701 (Original work published 2003)
Umari, P., Gonze, X., & Pasquarello, A. (2003). Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. Physical Review Letters, 90(2), 027401:1-027401:4. https://doi.org/10.1103/PhysRevLett.90.027401 (Original work published 2003)
Delcorte, A., Wojciechowski, I., Gonze, X., Garrison, B. J., & Bertrand, P. (2003). The formation of single and double cationization of organic molecules in SIMS. Applied Surface Science, 203-204, 106-109. (Original work published 2003)
Niquet, Y., Fuchs, M., & Gonze, X. (2003). Asymptotic behavior of the exchange-correlation potentials from the linear-response Sham-Schluter equation. Journal of Chemical Physics, 118(21), 9504-9518. https://doi.org/10.1063/1.1566739 (Original work published 2003)
Caracas, R., & Gonze, X. (2003). First-principles calculations of K2SeO4 dielectrics. Fundamental physics of ferroelectrics, AIP conference proceedings, 677, 186-195. (Original work published 2003)
Article de journal
Rignanese, G.-M., Charlier, J.-C., & Gonze, X. (2002). First-principles study of vibrational and dielectric properties of C3N4 polymorphs. Physical Review B, 66(20), 205416. https://doi.org/10.1103/PhysRevB.66.205416 (Original work published 2002)
Caracas, R., & Gonze, X. (2002). First-principles study of Pb2MgTeO6: High-T cubic phase and average low-T rhombohedral phase. Physical review. B, Condensed matter and materials physics, 65(18), 184103:1-184103:7. https://doi.org/10.1103/PhysRevB.65.184103 (Original work published 2002)
Delcorte, A., Wojciechowski, I., Gonze, X., Garrison, B., & Bertrand, P. (2002). Single and double cationization of organic molecules in SIMS. International Journal of Mass Spectrometry, 214(2), 213-232. https://doi.org/10.1016/S1387-3806(01)00554-1 (Original work published 2002)
Rignanese, G.-M., Detraux, F., Gonze, X., Bongiorno, A., & Pasquarello, A. (2002). Dielectric constants of Zr silicates: a first-principles study. Physical Review Letters, 89(11), 117601. https://doi.org/10.1103/PhysRevLett.89.117601 (Original work published 2002)
Veithen, M., Gonze, X., & Ghosez, P. (2002). Electron localization: Band-by-band decomposition and application to oxides. Physical review. B, Condensed matter and materials physics, 66(23), 235113:1-23511310. https://doi.org/10.1103/PhysRevB.66.235113 (Original work published 2002)
Fuchs, M., & Gonze, X. (2002). Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem. Physical review. B, Condensed matter and materials physics, 65(23), 235109:1-235109:4. https://doi.org/10.1103/PhysRevB.65.235109 (Original work published 2002)
Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M. J., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J., & Allan, DC. (2002). First-principles computation of material properties: the ABINIT software project. Computational Materials Science, 25(3), 478-492. https://doi.org/10.1016/S0927-0256(02)00325-7 (Original work published 2002)
Caracas, R., & Gonze, X. (2002). First-principles study of Sn2P2Se6 ferroelectrics. Physical review. B, Condensed matter and materials physics, 66(10), 104106:1-104106:7. https://doi.org/10.1103/PhysRevB.66.104106 (Original work published 2002)
Verstraete, M. J., & Gonze, X. (2002). Smearing scheme for finite-temperature electronic-structure calculations. Physical review. B, Condensed matter and materials physics, 65(3), 035111:1-035111:6. https://doi.org/10.1103/PhysRevB.65.035111 (Original work published 2002)
Article de journal
Wojciechowski, I., Delcorte, A., Gonze, X., & Bertrand, P. (2001). Mechanism of metal cationization in organic SIMS. Chemical Physics Letters, 346(1-2), 1-8. https://doi.org/10.1016/S0009-2614(01)00931-9 (Original work published 2001)
Rignanese, G.-M., Detraux, F., Gonze, X., & Pasquarello, A. (2001). First-principles study of dynamical and dielectric properties of tetragonal zirconia. Physical Review B, 64(13), 134301. https://doi.org/10.1103/PhysRevB.64.134301 (Original work published 2001)
Caracas, R., & Gonze, X. (2001). Ab initio determination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2. Acta crystallographica. Section B, Structural science, 57(Pt 5), 633-637. https://doi.org/10.1107/S0108768101011387 (Original work published 2001)
Caracas, R., & Gonze, X. (2001). Ab initio study of incommensurately modulated crystals. Computational Materials Science, 22(1-2), 112-117. https://doi.org/10.1016/S0927-0256(01)00176-8 (Original work published 2001)
Rignanese, G.-M., Gonze, X., & Pasquarello, A. (2001). First-principles study of structural, electronic, dynamical, and dielectric properties of zircon. Physical Review B, 63(10), 104305. (Original work published 2001)
Wiame, F., Rujrawat, S., Sivananthan, S., Caudano, R., Gonze, X., & Sporken, R. (2001). Experimental and theoretical investigation of the Te/Si(100)-(2x1) surface: a precursor to the growth of a CdTe on Si(100). Physicalia Magazine.
Nunes, R., & Gonze, X. (2001). Berry-phase treatment of the homogeneous electric field perturbation in insulators. Physical Review. B, Condensed Matter, 6315(15), 155107:1-15510722. (Original work published 2001)
Chapitre de livre
Travaly, Y., Rignanese, G.-M., Gonze, X., & Bertrand, P. (2001). The fundamental state of poly(ethylene terephthalate) and its interaction with aluminum. In K. L. Mittal (Eds.) (ed.), Metallized Plastics 7: Fundamental and Applied Aspects (pp. 247-264). VSP.
Article de journal
Mikami, M., Nakamura, S., Kitao, O., Arakawa, H., & Gonze, X. (2000). First-principles study of titanium dioxide: Rutile and anatase. Japanese Journal of Applied Physics. Part 2, Letters & Express Lettres, 39(8B), L847-L850. https://doi.org/10.1143/JJAP.39.L847 (Original work published 2000)
Ghosez, P., & Gonze, X. (2000). Band-by-band decompositions of the Born effective charges. Journal of Physics: Condensed Matter, 12(43), 9179-9188. https://doi.org/10.1088/0953-8984/12/43/308 (Original work published 2000)
Travaly, Y., Vanderbilt, D., & Gonze, X. (2000). Calculation of C 1s core-level shifts in poly(ethylene terephthalate) and comparison with x-ray photoelectron spectroscopy. Physical review. B, Condensed matter and materials physics, 61(11), 7716-7721. https://doi.org/10.1103/PhysRevB.61.7716 (Original work published 2000)
Rignanese, G.-M., De Vita, A., Charlier, J.-C., Gonze, X., & Car, R. (2000). First-principles molecular-dynamics study of the (0001) alpha-quartz surface. Physical Review B, 61(19), 13250-13255. https://doi.org/10.1103/PhysRevB.61.13250 (Original work published 2000)
Article de journal
Gonze, X., & Scheffler, M. (1999). Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory. Physical Review Letters, 82(22), 4416-4419. https://doi.org/10.1103/PhysRevLett.82.4416 (Original work published 1999)
Ghosez, P., Gonze, X., & Michenaud, J.-P. (1999). First-principles characterization of the four phases of barium titanate. Ferroelectrics, 220(1-2), 1-15. https://doi.org/10.1080/00150199908007992 (Original work published 1999)
Article de journal
Detraux, F., Ghosez, P., & Gonze, X. (1998). Long-range Coulomb interaction in ZrO2. Physical Review Letters, 81(15), 3297. https://doi.org/10.1103/PhysRevLett.81.3297 (Original work published 1998)
Savin, A., Umrigar, CJ., & Gonze, X. (1998). Relationship of Kohn-Sham eigenvalues to excitation energies. Chemical Physics Letters, 288(2-4), 391-395. https://doi.org/10.1016/S0009-2614(98)00316-9 (Original work published 1998)
Ghosez, P., Michenaud, J.-P., & Gonze, X. (1998). Dynamical atomic charges: The case of ABO(3) compounds. Physical review. B, Condensed matter and materials physics, 58(10), 6224-6240. https://doi.org/10.1103/PhysRevB.58.6224 (Original work published 1998)
Charlier, J.-C., Gonze, X., & Peeters, D. (1998). Des Molécules aux Matériaux. Louvain.
Travaly, Y., Bertrand, P., Rignanese, G.-M., & Gonze, X. (1998). Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate. The Journal of Adhesion, 66(1-4), 339-355. https://doi.org/10.1080/00218469808009973 (Original work published 1998)
Papier de conférence
Ghosez, P., Gonze, X., & Michenaud, J.-P. (1998). Ab initio phonon dispersion curves and interatomic force constants of barium titanate. Ferroelectrics, 206(1-4), 205-217. https://doi.org/10.1080/00150199808009159 (Original work published 1998)
Travaly, Y., Bertrand, P., Gonze, X., & Rignanese, G.-M. (1998). The aluminium/poly (ethylene terephthalate) interface: a density functional theory study. In J.-J. Pireaux, J. Delhalle and P. Rudolf (ed.), ICPSI - 2, Polymer-Solid Interfaces : From Model to Real Systems (p. p. 453-465). Presses Universitaires de Namur.
Papier de conférence
Gonze, X. (1997). Interatomic force constants in periodic solids from density functional perturbation theory. American Chemical Society. Abstracts of Papers (at the National Meeting), 213, 312-COMP. https://doi.org/10.1016/S0065-3276(08)60438-4 (Original work published 1997)
Ghosez, P., Gonze, X., & Michenaud, J.-P. (1997). Lattice dynamics and ferroelectric instability of barium titanate. Ferroelectrics, 194(1-4), 39-54. https://doi.org/10.1080/00150199708016081 (Original work published 1997)
Article de journal
Detraux, F., Ghosez, P., & Gonze, X. (1997). Anomalously large Born effective charges in cubic WO3. Physical review. B, Condensed matter and materials physics, 56(3), 983-985. https://doi.org/10.1103/PhysRevB.56.983 (Original work published 2004)
Gonze, X. (1997). First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. Physical Review. B, Condensed Matter. https://doi.org/10.1103/PhysRevB.55.10337
Gonze, X., Ghosez, P., & Godby, RW. (1997). Polarization dependence of the exchange energy. Physical Review Letters, 78(10), 2029. https://doi.org/10.1103/PhysRevLett.78.2029 (Original work published 1997)
Gonze, X., & Lee, C. (1997). Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Physical Review. B, Condensed Matter, 55(16), 10355-10368. https://doi.org/10.1103/PhysRevB.55.10355 (Original work published 1997)
Rignanese, G.-M., Pasquarello, A., Charlier, J.-C., Gonze, X., & Car, R. (1997). Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure. Physical Review Letters, 79(25), 5174-5177. https://doi.org/10.1103/PhysRevLett.79.5174 (Original work published 1997)
Gonze, X., Ghosez, P., & Godby, RW. (1997). Density-functional theory of polar insulators. Physical Review Letters, 78(2), 294-297. https://doi.org/10.1103/PhysRevLett.78.294 (Original work published 1997)
Lee, CY., & Gonze, X. (1997). SiO2 stishovite under high pressure: Dielectric and dynamical properties and the ferroelastic phase transition. Physical Review. B, Condensed Matter, 56(12), 7321-7330. https://doi.org/10.1103/PhysRevB.56.7321 (Original work published 1997)
Filippi, C., Umrigar, CJ., & Gonze, X. (1997). Excitation energies from density functional perturbation theory. Journal of Chemical Physics, 107(23), 9994-10002. https://doi.org/10.1063/1.475304 (Original work published 1997)
Article de journal
Ghosez, P., Gonze, X., & Michenaud, J.-P. (1996). Coulomb interaction and ferroelectric instability of BaTiO/sub 3 /. Europhysics Letters : a letters journal exploring the frontiers of physics, 33(9), 713-718. https://doi.org/10.1209/epl/i1996-00404-8 (Original work published 1996)
Filippi, C., Umrigar, CJ., & Gonze, X. (1996). Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach. Physical review. A, Atomic, molecular, and optical physics, 54(6), 4810-4814. https://doi.org/10.1103/PhysRevA.54.4810 (Original work published 1996)
Rignanese, G.-M., Michenaud, J.-P., & Gonze, X. (1996). Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon. Physical Review B, 53(8), 4488-4497. https://doi.org/10.1103/PhysRevB.53.4488 (Original work published 1996)
Gonze, X. (1996). Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations. Physical Review. B, Condensed Matter, 54(7), 4383-4386. https://doi.org/10.1103/PhysRevB.54.4383 (Original work published 1996)
Article de journal
Gonze, X. (1995). Perturbation Expansion of Variational-principles At Arbitrary Order. Physical review. A, Atomic, molecular, and optical physics, 52(2), 1086-1095. https://doi.org/10.1103/PhysRevA.52.1086 (Original work published 1995)
Lee, C., & Gonze, X. (1995). Ab-initio Calculation of the Thermodynamic Properties and Atomic Temperature Factors of Sio2 Alpha-quartz and Stishovite. Physical Review. B, Condensed Matter, 51(13), 8610-8613. https://doi.org/10.1103/PhysRevB.51.8610 (Original work published 1995)
Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1995). First-principles Study of Carbon Nanotube Solid-state Packings. Europhysics Letters : a letters journal exploring the frontiers of physics, 29(1), 43-48. https://doi.org/10.1209/0295-5075/29/1/008 (Original work published 1995)
Rignanese, G.-M., Ghosez, P., Charlier, J.-C., Michenaud, J.-P., & Gonze, X. (1995). Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations. Physical Review. B, Condensed Matter, 52(11), 8160-8178. https://doi.org/10.1103/PhysRevB.52.8160 (Original work published 1995)
Ghosez, P., Gonze, X., Lambin, P., & Michenaud, J.-P. (1995). Born Effective Charges of Barium-titanate - Band-by-band Decomposition and Sensitivity To Structural Features. Physical Review. B, Condensed Matter, 51(10), 6765-6768. https://doi.org/10.1103/PhysRevB.51.6765 (Original work published 1995)
Lee, XCY., & Gonze, X. (1995). The Pressure-induced Ferroelastic Phase-transition of Sio2 Stishovite. Journal of Physics: Condensed Matter, 7(19), 3693-3698. https://doi.org/10.1088/0953-8984/7/19/003 (Original work published 1995)
Gonze, X., Ghosez, P., & Godby, RW. (1995). Density-polarization Functional Theory of the Response of a Periodic Insulating Solid To An Electric-field. Physical Review Letters, 74(20), 4035-4038. https://doi.org/10.1103/PhysRevLett.74.4035 (Original work published 1995)
Gonze, X. (1995). Adiabatic Density-functional Perturbation-theory. Physical review. A, Atomic, molecular, and optical physics, 52(2), 1096-1114. https://doi.org/10.1103/PhysRevA.52.1096 (Original work published 1995)
Article de journal
Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1994). Graphite Interplanar Bonding - Electronic Delocalization and Van-der-waals Interaction. Europhysics Letters : a letters journal exploring the frontiers of physics, 28(6), 403-408. https://doi.org/10.1209/0295-5075/28/6/005 (Original work published 1994)
Lee, CY., & Gonze, X. (1994). Lattice-dynamics and Dielectric-properties of Sio2 Stishovite. Physical Review Letters, 72(11), 1686-1689. https://doi.org/10.1103/PhysRevLett.72.1686 (Original work published 1994)
Lee, C., Ghosez, P., & Gonze, X. (1994). Lattice-dynamics and Dielectric-properties of Incipient Ferroelectric Tio2 Rutile. Physical Review. B, Condensed Matter, 50(18), 13379-13387. https://doi.org/10.1103/PhysRevB.50.13379 (Original work published 1994)
Charlier, J.-C., Michenaud, J.-P., & Gonze, X. (1994). Ab initio structure of graphite monofluoride (CF)n. Molecular Crystals and Liquid Crystals, 245, 135-140. (Original work published 1994)
Gonze, X., Charlier, J.-C., Allan, D. C., & Teter, M. P. (1994). Interatomic force constants from first-principles: the case of alpha-quartz. Physical Review. B, Condensed Matter, 50, R13035-R13038. https://doi.org/10.1103/PhysRevB.50.13035 (Original work published 1994)
Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1994). Graphite interplanar bonding : electronic delocalization and van der Waals interaction. Europhysics Letters : a letters journal exploring the frontiers of physics, 28, 403-408. (Original work published 1994)
Umrigar, CJ., & Gonze, X. (1994). Accurate Exchange-correlation Potentials and Total-energy Components for the Helium Isoelectronic Series. Physical review. A, Atomic, molecular, and optical physics, 50(5), 3827-3837. https://doi.org/10.1103/PhysRevA.50.3827 (Original work published 1994)
Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1994). First-principles study of the stacking effect on the electronic properties of graphite(s). Carbon, 32, 289-299. (Original work published 1994)
Lee, CY., & Gonze, X. (1994). Dielectric-constants and Born Effective Charges of Tio2 Rutile. Physical Review. B, Condensed Matter, 49(20), 14730-14731. https://doi.org/10.1103/PhysRevB.49.14730 (Original work published 1994)
Papier de conférence
Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1994). Ab-initio Structure of Graphite Monofluoride (cf)(n). Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 244, A135-A140. https://doi.org/10.1080/10587259408051678 (Original work published 1994)
Article de journal
Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1993). First-principles study of graphite monofluoride (CF)n. Physical Review. B, Condensed Matter, 47, 16162-16168. (Original work published 1993)
Article de journal
Charlier, J.-C., Michenaud, J.-P., & Gonze, X. (1992). First-principles study of the electronic properties of simple hexagonal graphite. Physical Review. B, Condensed Matter, 46(8), 4531-4539. https://doi.org/10.1103/PhysRevB.46.4531 (Original work published 1992)
Gonze, X., Allan, DC., & Teter, MP. (1992). Dielectric Tensor, Effective Charges, and Phonons in Alpha-quartz By Variational Density-functional Perturbation-theory. Physical Review Letters, 68(24), 3603-3606. https://doi.org/10.1103/PhysRevLett.68.3603 (Original work published 1992)
Article de journal
Charlier, J.-C., Michenaud, J.-P., Gonze, X., & Vigneron, J.-P. (1991). Tight-binding model for the electronic properties of simple hexagonal graphite. Physical review. B, Condensed matter and materials physics, 44(24), 13237-13249. https://doi.org/10.1103/PhysRevB.44.13237 (Original work published 1991)
Gonze, X., Stumpf, R., & Scheffler, M. (1991). Analysis of separable potentials. Physical review. B, Condensed matter and materials physics, 44(16), 8503-8513. https://doi.org/10.1103/PhysRevB.44.8503 (Original work published 1991)
Gonze, X., Sporken, R., Vigneron, J.-P., Caudano, R., Ghijsen, J., Johnson, RL., Ley, L., & Richter, HW. (1991). Electronic-structure of Antimony From Density-functional Calculations and Angle-resolved Photoemission. Physical Review. B, Condensed Matter, 44(20), 11023-11028. https://doi.org/10.1103/PhysRevB.44.11023 (Original work published 1991)
Charlier, J.-C., Gonze, X., & Michenaud, J.-P. (1991). First-principles study of the electronic properties of graphite. Physical Review. B, Condensed Matter, 43(6), 4579-4589. https://doi.org/10.1103/PhysRevB.43.4579 (Original work published 1991)
Gonze, X. (1991). Errata. Physical review. B, Condensed matter and materials physics, 44(7), 3494. (Original work published 1991)
Article de journal
Gonze, X., Michenaud, J.-P., & Vigneron, J.-P. (1990). First-principles study of As, Sb, and Bi electronic properties. Physical review. B, Condensed matter and materials physics, 41(17), 11827-11836. https://doi.org/10.1103/PhysRevB.41.11827 (Original work published 1990)
Gonze, X., Käckell, P., & Scheffler, M. (1990). Ghost states for separable, norm-conserving, ob initio psentlopotentials. Physical review. B, Condensed matter and materials physics, 41(17), 12264-12267. (Original work published 1990)
Article de journal
Gonze, X., Vigneron, J.-P., & Michenaud, J.-P. (1989). Fast Diagonalization of Non-local Pseudopotential Hamiltonians. Journal of Physics: Condensed Matter. https://doi.org/10.1088/0953-8984/1/3/004
Gonze, X., & Vigneron, J.-P. (1989). Density-functional Approach To Nonlinear-response Coefficients of Solids. Physical Review. B, Condensed Matter, 39(18), 13120-13128. https://doi.org/10.1103/PhysRevB.39.13120 (Original work published 1989)
Article de journal
Gonze, X., Michenaud, J.-P., & Vigneron, J.-P. (1988). Ab initio calculations of bismuth properties, including spin-orbit coupling. Physica Scripta : an international journal for experimental and theoretical physics, 37(5), 785-789. https://doi.org/10.1088/0031-8949/37/5/022 (Original work published 1988)
Article de journal
Piraux, L., Bayot, V., Gonze, X., Michenaud, J.-P., & Issi, JP. (1987). Effect of a Magnetic-field On Weak Localization and Coulomb Interactions in Acceptor Graphite-intercalation Compounds. Physical Review. B, Condensed Matter, 36(17), 9045-9051. https://doi.org/10.1103/PhysRevB.36.9045 (Original work published 1987)
Bayot, V., Dewitte, C., Erauw, JP., Gonze, X., Lambricht, M., & Michenaud, J.-P. (1987). Thermal-expansion of a Yba2cu3o7 Superconducting Ceramic. Solid State Communications, 64(3), 327-328. https://doi.org/10.1016/0038-1098(87)90975-6 (Original work published 1987)
Govaerts, J., Reinders, L. J., Francken, P., Gonze, X., & Weyers, J. (1987). COUPLED QCD SUM RULES FOR HYBRID MESONS. Nuclear Physics, Section B, B284, 674. https://doi.org/10.1016/0550-3213(87)90056-3 (Original work published 1987)
Bayot, V., Delannay, F., Dewitte, C., Erauw, JP., Gonze, X., Issi, JP., Jonas, A., Kinanyalaoui, M., Lambricht, M., Michenaud, J.-P., Minet, JP., & Piraux, L. (1987). Strong Electron-phonon Coupling From Thermal-conductivity Measurements in a Yba2cu3o7-type Superconducting Compound. Solid State Communications, 63(11), 983-986. https://doi.org/10.1016/0038-1098(87)90644-2 (Original work published 1987)
Papier de conférence
Bayot, V., Delannay, F., Dewitte, C., Erauw, J.-P., Gonze, X., ISSI, J.-P., Jonas, A., Kinany-Alaoui, M., Lambricht, M., Michenaud, J.-P., Minet, J.-P., & Piraux, L. (1987). Thermal properties and electron-phonon interactions in a YBa2Cu307- superconducting compound. Proceedings Europ. Workshop on High Tc Superconductors and Potential Applications, p. 99-100.
Gonze, X., Bayot, V., Delannay, F., Dewitte, C., Erauw, J.-P., Issi, J.-P., Jonas, A., Kinany-Alaoui, E. M., LAMBRICHT, M., Michenaud, J.-P., Minet, J.-P., & Piraux, L. (1987). Strong electron-phonon coupling from thermal measurements in a YBa2Cu3O7 - Type superconducting compound. Congrès annuel de la Société belge de Physique, Hasselt, Belgique.
Article de journal
Gonze, X., & Michenaud, J.-P. (1985). Impurity Magnetostriction in Narrow-gap Semiconductors. Journal of Physics C: Solid State Physics, 18(27), 5361-5365. https://doi.org/10.1088/0022-3719/18/27/022 (Original work published 1985)
