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1. • Journal article

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   Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

   Torrent, Marc Jollet, François Bottin, Francois Zerah, Gilles Gonze, Xavier[UCL] (2008) Computational Materials Science — Vol. 42, no. 2, p. 337-351 (2008)
2. • Journal article

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   Effect of the spin-orbit interaction on the thermodynamic properties of crystals: Specific heat of bismuth

   Diaz-Sanchez, L. E. Romero, A. H. Cardona, M. Kremer, René[UCL] Gonze, Xavier[UCL] (2007) Physical Review Letters — Vol. 99, no. 16, p. 165504 : 1-4 (2007)
3. • Journal article

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   Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel

   Gruening, Myrta Gonze, Xavier[UCL] (2007) Physical review. B, Condensed matter and materials physics — Vol. 76, no. 3, p. 035126 : 1-6 (2007)
4. • Journal article

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   Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction

   Diaz-Sanchez, L. E. Romero, A. H. Gonze, Xavier[UCL] (2007) Physical review. B, Condensed matter and materials physics — Vol. 76, no. 10, p. 104302 : 1-7 (2007)
5. • Journal article

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   Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems

   Bruneval, Fabien Gonze, Xavier[UCL] (2008) Physical review. B, Condensed matter and materials physics — Vol. 78, no. 8, p. 085125 : 1-9 (2008)
6. • Journal article

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   Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level

   Audouze, Christophe Jollet, Francois Torrent, Marc Gonze, Xavier[UCL] (2008) Physical review. B, Condensed matter and materials physics — Vol. 78, no. 3, p. 035105 : 1-14 (2008)
7. • Journal article

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   Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method

   Anglade, P. -M.[UCL] Gonze, Xavier[UCL] (2008) Physical review. B, Condensed matter and materials physics — Vol. 78, no. 4, p. 045126 : 1-11 (2008)
8. • Journal article

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   Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead

   Verstraete, Matthieu J.[UCL] Torrent, Marc Jollet, Francois Zerah, Gilles Gonze, Xavier[UCL] (2008) Physical review. B, Condensed matter and materials physics — Vol. 78, no. 4, p. 045119 : 1-9 (2008)
9. • Journal article

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   Specification of an extensible and portable file format for electronic structure and crystallographic data

   Gonze, Xavier[UCL] Almbladh, C. -O. Cucca, A. Caliste, D.[UCL] Freysoldt, C. Marques, M. A. L. Olevano, V. Pouillon, Y.[UCL] Verstraete, Matthieu J.[UCL] (2008) Computational Materials Science — Vol. 43, no. 4, p. 1056-1065 (2008)
10. • Journal article

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    Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory

    Shaltaf, R.[UCL] Durgun, E. Raty, J. -Y. Ghosez, Ph. Gonze, Xavier[UCL] (2008) Physical review. B, Condensed matter and materials physics — Vol. 78, no. 20, p. 205203 (2008)
11. • Journal article

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    Sharing electronic structure and crystallographic data with ETSF_IO

    Caliste, D.[UCL] Pouillon, Y.[UCL] Verstraete, Matthieu J.[UCL] Olevano, V. Gonze, Xavier[UCL] (2008) Computer Physics Communications — Vol. 179, no. 10, p. 748-758 (2008)
12. • Journal article

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    First-principles study of high-temperature phases of K2SeO4

    Caracas, Razvan Gonze, Xavier[UCL] (2006) Physical review. B, Condensed matter and materials physics — Vol. 74, no. 19, p. 195111 : 1-4 (2006)
13. • Journal article

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    Projector augmented-wave approach to density-functional perturbation theory

    Audouze, Christophe Jollet, Francois Torrent, Marc Gonze, Xavier[UCL] (2006) Physical review. B, Condensed matter and materials physics — Vol. 73, no. 23, p. 235101 : 1-18 (2006)
14. • Journal article

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    Electronic properties of zircon and hafnon from many-body perturbation theory

    Shaltaf, Riad[UCL] Rangel, Tonatiuh[UCL] Grüning, Myrta[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Hamann, D.R. (2009) Physical Review B — Vol. 79, no. 19, p. 195101 (2009)
15. • Journal article

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    Lattice dynamics and specific heat of alpha-GeTe: Theoretical and experimental study

    Shaltaf, R.[UCL] Gonze, Xavier[UCL] Cardona, M. Kremer, René[UCL] Siegle, G. (2009) Physical review. B, Condensed matter and materials physics — Vol. 79, no. 7, p. 075204 : 1-7 (2009)
16. • Journal article

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    Lattice properties of PbX (X=S, Se, Te): Experimental studies and ab initio calculations including spin-orbit effects

    Romero, A. H. Cardona, M. Kremer, René[UCL] Lauck, R. Siegle, G. Serrano, Jorge[UCL] Gonze, Xavier[UCL] (2008) Physical review. B, Condensed matter and materials physics — Vol. 78, no. 22, p. 224302 : 1-9 (2008)
17. • Journal article

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    Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme

    Umari, P Gonze, Xavier[UCL] Pasquarello, A (2004) Physical review. B, Condensed matter and materials physics — Vol. 69, no. 23, p. 235102:1-11 (2004)
18. • Journal article

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    First-principles study of PbSiO3 alamosite

    Detraux, F Finocchi, F Gonze, Xavier[UCL] (2006) Physical review. B, Condensed matter and materials physics — Vol. 73, no. 16, p. 165208 : 1-6 (2006)
19. • Journal article

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    First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium

    Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Jun, G Cho, KJ Pasquarello, A (2004) Physical review. B, Condensed matter and materials physics — Vol. 69, no. 18 (2004)
20. • Journal article

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    Comment on "investigation of the correlation potential from Kohn-Sham perturbation theory".

    Niquet, Yann-Michel[UCL] Fuchs, M Gonze, Xavier[UCL] (2003) Physical review letters — Vol. 90, no. 21, p. 219301; discussion 219302 (2003)
21. • Journal article

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    Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm-Dancoff Approximation.

    Grüning, Myrta Marini, Andrea Gonze, Xavier[UCL] (2009) Nano letters — Vol. 9, no. 8, p. 2820-2824 (2009)
22. • Journal article

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    Polarization Vortices in Germanium Telluride Nanoplatelets: A Theoretical Study

    Durgun, E. Ghosez, Ph. Shaltaf, R.[UCL] Gonze, Xavier[UCL] Raty, J. -Y. (2009) Physical Review Letters — Vol. 103, no. 24, p. 247601 : 1-4 (2009)
23. • Journal article

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    Thermal-expansion of a Yba2cu3o7 Superconducting Ceramic

    Bayot, Vincent[UCL] Dewitte, C. Erauw, JP. Gonze, Xavier[UCL] Lambricht, M. Michenaud, Jean-Pierre[UCL] (1987) Solid State Communications — Vol. 64, no. 3, p. 327-328 (1987)
24. • Journal article

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    Strong Electron-phonon Coupling From Thermal-conductivity Measurements in a Yba2cu3o7-type Superconducting Compound

    Bayot, Vincent[UCL] Delannay, Francis[UCL] Dewitte, C. Erauw, JP. Gonze, Xavier[UCL] Issi, JP. Jonas, Alain M.[UCL] Kinanyalaoui, M. Lambricht, M. Michenaud, Jean-Pierre[UCL] Minet, JP. Piraux, Luc[UCL] (1987) Solid State Communications — Vol. 63, no. 11, p. 983-986 (1987)
25. • Journal article

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    Ab initio determination of the ground-state properties of Ca2MgSi2O7 akermanite

    Caracas, R. Gonze, Xavier[UCL] (2003) Physical review. B, Condensed matter and materials physics — Vol. 68, no. 18, p. 184102:1-7 (2003)

Pages