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Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides
Viñes Solana, Francesc; Lamiel-García, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Illas i Riera, Francesc
Universitat de Barcelona
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
(c) Wiley, 2017

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