Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides

• Published in: Journal of computational chemistry 2017-04, Vol.38 (11), p.781-789
• Main Authors: Viñes, Francesc, Lamiel‐García, Oriol, Chul Ko, Kyoung, Yong Lee, Jin, Illas, Francesc
• Format: Article
• Language: English
• Subjects: Band gap; Biophysics; Chemical engineering; density functional theory; Density functionals; Hartree–Fock exchange; HSE functional; metal oxides; Metallic oxides; Metals; screen parameter; Teoria del funcional de densitat; Òxids metàl·lics
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.24744

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. The effect of the amount of Fock exchange and of the screening parameter defining the range separated HSE type hybrid functional is systematically studied for a series of seven metal oxides to define the combination of two parameters reproducing the band gap.