204 citations · 978 across the 32 of their papers we have counts for
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Density functional theory study of rutile VO2 surfaces
Thomas A. Mellan, Ricardo Grau-Crespo
We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller i…
Mind the gap but also the spin: why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2 phases is not correct
Ricardo Grau-Crespo, Hao Wang, Udo Schwingenschloegl
In contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structure of VO2 phas…
Band gap control via tuning of inversion degree in CdInS spinel
Yohanna Seminóvski, Pablo Palacios, Perla Wahnón +1
Based on theoretical arguments we propose a possible route for controlling the band-gap in the promising photovoltaic material CdInS. Our \textit{ab initio} calculations sh…