165 citations · 1k across the 26 of their papers we have counts for
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Ab initio Study of Luminescence in Ce-doped LuSiO: The Role of Oxygen Vacancies on Emission Color and Thermal Quenching Behavior
Yongchao Jia, Anna Miglio, Masayoshi Mikami +1
We study from first principles the luminescence of LuSiO:Ce (LSO:Ce), a scintillator widely used in medical imaging applications, and establish the crucial role of o…
Vibrational and dielectric properties of the bulk transition metal dichalcogenides
Nicholas A. Pike, Antoine Dewandre, Benoit Van Troeye +2
Interest in the bulk transition metal dichalcogenides for their electronic, photovoltaic, and optical properties has grown and led to their use in many technological applications.…
First-principle study of paraelectric and ferroelectric CsHPO including dispersion forces: stability and related vibrational, dielectric and elastic properties
Benoit Van Troeye, Michiel Jan van Setten, Matteo Giantomassi +3
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsHPO, a ferroelectric mater…
Interatomic force constants including the DFT-D dispersion contribution
Benoit Van Troeye, Marc Torrent, Xavier Gonze
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has be…