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

urn:hdl:2445/113211 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 Garcia, Josep Oriol Ko, Kyoung Chul Lee, Jin Yong Illas i Riera, Francesc Òxids metàl·lics Teoria del funcional de densitat Metallic oxides Density functionals 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. 2017-07-03T09:28:48Z 2018-03-01T23:01:26Z 2017-03-01 2017-07-03T09:28:48Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24744 Versió postprint del document publicat a: https://doi.org/10.1002/jcc.24744 Journal of Computational Chemistry, 2017, vol. 38, num. 11, p. 781-789 https://doi.org/10.1002/jcc.24744 info:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD (c) Wiley, 2017 info:eu-repo/semantics/openAccess Wiley Articles publicats en revistes (Ciència dels Materials i Química Física)