Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides.
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. © 2017 Wiley Periodicals, Inc.
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, Barcelona, 08028, Spain.
Francesc
F
Viñes
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, Barcelona, 08028, Spain.
Oriol
O
Lamiel-García
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, Barcelona, 08028, Spain.|Department of Chemistry, Sungkyunkwan University, Suwon, 16419, Korea.
Kyoung
0000-0003-4386-9112
K
Chul Ko
Department of Chemistry, Sungkyunkwan University, Suwon, 16419, Korea.
Jin
J
Yong Lee
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1, Barcelona, 08028, Spain.
Francesc
F
Illas
HSE functional; Hartree-Fock exchange; band gap; density functional theory; metal oxides; screen parameter