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Displaying 13 results.
    • Journal article
    Photoelasticity of alpha-quartz from first principles
    Detraux, F Gonze, Xavier[UCL] (2004) Physical review. B, Condensed matter and materials physics — Vol. 63, no. 11, p. 115118:1-7 (2004)
    • Journal article
    First-principles study of the electro-optic effect in ferroelectric oxides
    Veithen, M Gonze, Xavier[UCL] Ghosez, P. (2004) Physical Review Letters — Vol. 93, no. 18, p. 187401:1-4 (2004)
    • Journal article
    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)
    • Journal article
    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)
    • Journal article
    Metals at finite temperature : a modified smearing scheme
    Verstraete, M.[UCL] Gonze, Xavier[UCL] (2004) Computational Materials Science — Vol. 30, p. 27-33 (2004)
    • Journal article
    Anomalous transformations in ice VIII
    Klug, DD Tse, JS Liu, ZX Gonze, Xavier[UCL] Hemley, RJ (2004) Physical review. B, Condensed matter and materials physics — Vol. 70, no. 14, p. 144113:1-4 (2004)
    • Journal article
    Band-gap energy in the random-phase approximation to density-functional theory
    Niquet, YM Gonze, Xavier[UCL] (2004) Physical review. B, Condensed matter and materials physics — Vol. 70, no. 24, p. 245115:1-12 (2004)
    • Journal article
    Electronic structure of Ag-Pd heterostructures
    Verstraete, Matthieu[UCL] Dumont, J. Mirabella, F. Wiame, F. Gonze, Xavier[UCL] (2004) Computational Materials Science — Vol. 30, p. 34-43 (2004)
    • Journal article
    First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) alpha-quartz surface
    Rignanese, Gian-Marco[UCL] Charlier, Jean-Christophe[UCL] Gonze, Xavier[UCL] (2004) Physical Chemistry Chemical Physics — Vol. 6, no. 8, p. 1920-1925 (2004)
    • Journal article
    Structural, electronic, and dynamical properties of calaverite AuTe2 under pressure
    Caracas, R. Gonze, Xavier[UCL] (2004) Physical review. B, Condensed matter and materials physics — Vol. 69, no. 14, p. 144114:1-7 (2004)
    • Journal article
    Structural and electronic properties of Ag-Pd superlattices
    Verstraete, M. J.[UCL] Dumont, J. Sporken, Robert[FUNDP] Johnson, R.L. Wiame, F. Temst, K. Swerts, J. Mirabella, F. Ghijsen, J. Gonze, Xavier[UCL] (2004) Physical Review. B, Condensed Matter — Vol. 70, no. 20, p. 205427:1-8 (2004)
    • Journal article
    Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
    Ghosez, P. Gonze, Xavier[UCL] Godby, RW. (2004) Physical review. B, Condensed matter and materials physics — Vol. 56, no. 20, p. 12811-12817 (2004)
    • Journal article
    High-pressure isosymmetrical phase transition in calaverite
    Caracas, R. Gonze, Xavier[UCL] (2004) Physics and Chemistry of Minerals — Vol. 31, no. 8, p. 553-558 (2004)