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Displaying 12 results.
    • Journal article
    Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures
    Van Troeye, Benoît[UCL] Lherbier, Aurélien[UCL] Charlier, Jean-Christophe[UCL] Gonze, Xavier[UCL] (2018) Physical Review Materials — Vol. 2, no.7, p. 074001 (2018)
    • Journal article
    Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries
    Sandu, Georgiana[UCL] Coulombier, Michaël[UCL] Kumar, Vishank[UCL] Kassa, Hailu G. Avram, Ionel[UCL] Ye, Ran[UCL] Stopin, Antoine Bonifazi, Davide Gohy, Jean-François[UCL] Leclère, Philippe Gonze, Xavier[UCL] Pardoen, Thomas[UCL] Vlad, Alexandru[UCL] Melinte, Sorin[UCL] (2018) Scientific Reports — Vol. 8, p. 9794 (2018)
    • Journal article
    Vibrational and dielectric properties of the bulk transition metal dichalcogenides
    Pike, Nicholas A. Dewandre, Antoine Van Troeye, Benoît[UCL] Gonze, Xavier[UCL] Verstraete, Matthieu J. (2018) Physical Review Materials — Vol. 2, no.6, p. 063608 (2018)
    • Journal article
    Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron
    Nery, Jean Paul Allen, Philip B. Antonius, Gabriel Reining, Lucia Miglio, Anna[UCL] Gonze, Xavier[UCL] (2018) Physical Review B — Vol. 97, no.11, p. 115145 (2018)
    • Journal article
    The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
    van Setten, Michiel[UCL] Giantomassi, Matteo[UCL] Bousquet, Eric Verstraete, Matthieu J. Hamann, Donald R. Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] (2018) Computer Physics Communications — Vol. 226, p. 39-54
    • Journal article
    Incipient Metals: Functional Materials with a Unique Bonding Mechanism
    Wuttig, Matthias Deringer, Volker L. Gonze, Xavier[UCL] Bichara, Christophe Raty, Jean-Yves (2018) Advanced Materials — Vol. 30, no.51, p. 1803777 (2018)
    • Journal article
    Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate
    Jia, Yongchao[UCL] Miglio, Anna[UCL] Gonze, Xavier[UCL] Mikami, Masayoshi (2018) Journal of Luminescence — Vol. 204, no.-, p. 499-505 (2018)
    • Journal article
    Variations on the “exact factorization” theme
    Gonze, Xavier[UCL] Zhou, Jianqiang Sky Reining, Lucia (2018) The European Physical Journal B — Vol. 91, no.10, p. - (2018)
    • Journal article
    Lithiation properties of sp2 carbon allotropes
    Lherbier, Aurélien[UCL] Vander Marcken, Gil[UCL] Van Troeye, Benoît[UCL] Botello-Méndez, Andrés Rafael Adjizian, Jean Joseph[UCL] Hautier, Geoffroy[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Charlier, Jean-Christophe[UCL] (2018) Physical Review Materials — Vol. 2, no.8, p. 085408 (2018)
    • Journal article
    Ab initio study of luminescence in Ce-doped Lu2SiO5: The role of oxygen vacancies on emission color and thermal quenching behavior
    Jia, Yongchao[UCL] Miglio, Anna[UCL] Mikami, Masayoshi Gonze, Xavier[UCL] (2018) Physical Review Materials — Vol. 2, no.12, p. 125202 (2018)
    • Journal article
    Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
    Petretto, Guido[UCL] Gonze, Xavier[UCL] Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] (2018) Computational Materials Science — Vol. 144, p. 331-337 (2018)
    • Journal article
    High-throughput density-functional perturbation theory phonons for inorganic materials
    Petretto, Guido[UCL] Dwaraknath, Shyam Pereira Coutada Miranda, Henrique[UCL] Winston, Donald Giantomassi, Matteo[UCL] van Setten, Michiel[UCL] Gonze, Xavier[UCL] Persson, Kristin A. Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] (2018) Scientific Data — Vol. 5, no.-, p. 180065 (2018)