Viñes Solana, FrancescLamiel Garcia, Josep OriolKo, Kyoung ChulLee, Jin YongIllas i Riera, Francesc2017-07-032018-03-012017-03-010192-8651https://hdl.handle.net/2445/113211The 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.9 p.application/pdfeng(c) Wiley, 2017Òxids metàl·licsTeoria del funcional de densitatMetallic oxidesDensity functionalsinfo:eu-repo/semantics/article6726762017-07-03info:eu-repo/semantics/openAccess28160519