Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/113211
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dc.contributor.authorViñes Solana, Francesc-
dc.contributor.authorLamiel Garcia, Josep Oriol-
dc.contributor.authorKo, Kyoung Chul-
dc.contributor.authorLee, Jin Yong-
dc.contributor.authorIllas i Riera, Francesc-
dc.date.accessioned2017-07-03T09:28:48Z-
dc.date.available2018-03-01T23:01:26Z-
dc.date.issued2017-03-01-
dc.identifier.issn0192-8651-
dc.identifier.urihttp://hdl.handle.net/2445/113211-
dc.description.abstractThe 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.-
dc.format.extent9 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherWiley-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24744-
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1002/jcc.24744-
dc.relation.ispartofJournal of Computational Chemistry, 2017, vol. 38, num. 11, p. 781-789-
dc.relation.urihttps://doi.org/10.1002/jcc.24744-
dc.rights(c) Wiley, 2017-
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)-
dc.subject.classificationÒxids metàl·lics-
dc.subject.classificationTeoria del funcional de densitat-
dc.subject.otherMetallic oxides-
dc.subject.otherDensity functionals-
dc.titleSystematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/acceptedVersion-
dc.identifier.idgrec672676-
dc.date.updated2017-07-03T09:28:48Z-
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
dc.identifier.pmid28160519-
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Publicacions de projectes de recerca finançats per la UE

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