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http://hdl.handle.net/2445/113211
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DC Field | Value | Language |
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dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Lamiel Garcia, Josep Oriol | - |
dc.contributor.author | Ko, Kyoung Chul | - |
dc.contributor.author | Lee, Jin Yong | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2017-07-03T09:28:48Z | - |
dc.date.available | 2018-03-01T23:01:26Z | - |
dc.date.issued | 2017-03-01 | - |
dc.identifier.issn | 0192-8651 | - |
dc.identifier.uri | http://hdl.handle.net/2445/113211 | - |
dc.description.abstract | 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. | - |
dc.format.extent | 9 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Wiley | - |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24744 | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1002/jcc.24744 | - |
dc.relation.ispartof | Journal of Computational Chemistry, 2017, vol. 38, num. 11, p. 781-789 | - |
dc.relation.uri | https://doi.org/10.1002/jcc.24744 | - |
dc.rights | (c) Wiley, 2017 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Òxids metàl·lics | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.other | Metallic oxides | - |
dc.subject.other | Density functionals | - |
dc.title | Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 672676 | - |
dc.date.updated | 2017-07-03T09:28:48Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 28160519 | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Publicacions de projectes de recerca finançats per la UE |
Files in This Item:
File | Description | Size | Format | |
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672676.pdf | 3.34 MB | Adobe PDF | View/Open |
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