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Displaying 8 results.
    • Journal article
    First-principle studies of the lattice dynamics of crystals, and related properties
    Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Caracas, R. (2005) Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials — Vol. 220, no. 5-6, p. 458-472 (2005)
    • Journal article
    Atomic structure of the Te/Si(100)-(2x1) surface
    Wiame, F. Dumont, J. Sporken, Robert[FUNDP] Verstraete, Matthieu J.[UCL] Gonze, Xavier[UCL] (2005) Physical review. B, Condensed matter and materials physics — Vol. 72, no. 3 (2005)
    • Journal article
    Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory
    Veithen, M Gonze, Xavier[UCL] Ghosez, P. (2005) Physical review. B, Condensed matter and materials physics — Vol. 71, no. 12, p. 125107:1-14 (2005)
    • Journal article
    Describing static correlation in bond dissociation by Kohn-Sham density functional theory
    Fuchs, M Niquet, YM Gonze, Xavier[UCL] Burke, K (2005) Journal of Chemical Physics — Vol. 122, no. 9, p. 094116:1-13 (2005)
    • Journal article
    A brief introduction to the ABINIT software package
    Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Verstraete, Matthieu J.[UCL] Beuken, Jean-Michel[UCL] Pouillon, Y. Caracas, R. Jollet, F. Torrent, M. Zerah, G. Mikami, M Ghosez, P. Veithen, M Raty, JY Olevano, V. Bruneval, F. Reining, L Godby, R Onida, G. Hamann, DR Allan, DC. (2005) Zeitschrift fuer Kristallographie — Vol. 220, no. 5-6, p. 558-562 (2005)
    • Journal article
    First-principles study of the electronic properties of A(2)B(3) minerals, with A=Bi,Sb and B=S,Se
    Caracas, R. Gonze, Xavier[UCL] (2005) Physics and Chemistry of Minerals — Vol. 32, no. 4, p. 295-300 (2005)
    • Journal article
    First-principle study of materials involved in incommensurate transitions
    Caracas, Razvan[UCL] Gonze, Xavier[UCL] (2005) Zeit. Kristall. — Vol. 220, p. 511-520 (2005)
    • Journal article
    Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation
    Rignanese, Gian-Marco[UCL] Rocquefelte, X Gonze, Xavier[UCL] Pasquarello, A (2005) International Journal of Quantum Chemistry — Vol. 101, no. 6, p. 793-801 (2005)