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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 Garcia, Josep 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 |
Related resource: | https://doi.org/10.1002/jcc.24744 |
ISSN: | 0192-8651 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Publicacions de projectes de recerca finançats per la UE |
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