Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/113211
Title: Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides
Author: Viñes Solana, Francesc
Lamiel-García, Oriol
Ko, Kyoung Chul
Lee, Jin Yong
Illas i Riera, Francesc
Keywords: Òxids metàl·lics
Teoria del funcional de densitat
Metallic oxides
Density functionals
Issue Date: 1-Mar-2017
Publisher: Wiley
Abstract: The effect of the amount of Hartree-Fock mixing parameter (α) and of the screening parameter (w) defining the range separated HSE type hybrid functional is systematically studied for a series of seven metal oxides: TiO2, ZrO2, CuO2, ZnO, MgO, SnO2, and SrTiO3. First, reliable band gap values were determined by comparing the optimal α reproducing the experiment with the inverse of the experimental dielectric constant. Then, the effect of the w in the HSE functional on the calculated band gap was explored in detail. Results evidence the existence of a virtually infinite number of combinations of the two parameters which are able to reproduce the experimental band gap, without a unique pair able to describe the full studied set of materials. Nevertheless, the results point out the possibility of describing the electronic structure of these materials through a functional including a screened HF exchange and an appropriate correlation contribution.
Note: Versió postprint del document publicat a: https://doi.org/10.1002/jcc.24744
It is part of: Journal of Computational Chemistry, 2017, vol. 38, num. 11, p. 781-789
URI: http://hdl.handle.net/2445/113211
ISSN: 0192-8651
Appears in Collections:Publicacions de projectes de recerca finançats per la UE
Articles publicats en revistes (Ciència dels Materials i Química Física)

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