期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 38, 期 11, 页码 781-789出版社
WILEY
DOI: 10.1002/jcc.24744
关键词
metal oxides; band gap; density functional theory; Hartree-Fock exchange; screen parameter; HSE functional
资金
- Spanish MINECO/FEDER [CTQ2015-64618-R]
- Universitat de Barcelona
- Red Espaonola de Supercomputacioon
- COMPHOTOCAT project of the Partnership for Advanced Computing in Europe (PRACE) [2014112608]
- European Union's Horizon 2020 Research and Innovation Programme (NOMAD Center of Excellence project) [676580]
- MINECO [RYC-2012-10129]
- Generalitat de Catalunya [2014SGR97]
- Ministry of Science, ICT and Future Planning [2012M3C1A6035359]
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [NRF-2014R1A6A3A03056449]
The effect of the amount of Hartree-Fock mixing parameter (a) 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 a 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. (C) 2017 Wiley Periodicals, Inc.
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