2026-04-17T22:49:57Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1132112025-12-04T20:57:43Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Viñes Solana, Francesc author Lamiel Garcia, Josep Oriol author Ko, Kyoung Chul author Lee, Jin Yong author Illas i Riera, Francesc author 2017-07-03T09:28:48Z 2018-03-01T23:01:26Z 2017-03-01 2017-07-03T09:28:48Z 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. Òxids metàl·lics Teoria del funcional de densitat Metallic oxides Density functionals Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides