Show simple item record

dc.creatorPlata, José Javieres
dc.creatorMárquez Cruz, Antonio Marciales
dc.creatorFernández Sanz, Javieres
dc.date.accessioned2016-11-30T08:56:35Z
dc.date.available2016-11-30T08:56:35Z
dc.date.issued2012
dc.identifier.citationPlata, J.J., Márquez Cruz, .M. y Fernández Sanz, J. (2012). Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons. Journal of Chemical Physics, 136 (4), 1-4.
dc.identifier.issn0021-9606es
dc.identifier.urihttp://hdl.handle.net/11441/49380
dc.description.abstractDensity functional theory (DFT) based approaches within the local-density approximation or generalized gradient approximation frameworks fail to predict the correct electron localization in strongly correlated systems due to the lack of cancellation of the Coulomb self-interaction. This problem might be circumvented either by using hybrid functionals or by introducing a Hubbard-like term to account for the on site interactions. This latter DFTU approach is less expensive and therefore more practical for extensive calculations in solid-state computational simulations. By and large, the U term only affects the metal electrons, in our case the Ce 4f ones. In the present work, we report a systematic analysis of the effect of adding such a U term also to the oxygen 2p electrons. We find that using a set of U f 5 eV and U p 5eV effective terms leads to improved description of the lattice parameters, band gaps, and formation and reduction energies of CeO 2es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Institute of Physics Publising LLCes
dc.relation.ispartofJournal of Chemical Physics, 136 (4), 1-4.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleCommunication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electronses
dc.typeinfo:eu-repo/semantics/articlees
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessrightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.publisherversionhttps://dx.doi.org/10.1063/1.3678309es
dc.identifier.doi10.1063/1.3678309es
idus.format.extent4 p.es
dc.journaltitleJournal of Chemical Physicses
dc.publication.volumen136es
dc.publication.issue4es
dc.publication.initialPage1es
dc.publication.endPage4es
dc.identifier.idushttps://idus.us.es/xmlui/handle/11441/49380

FilesSizeFormatViewDescription
Communication.pdf477.0KbIcon   [PDF] View/Open  

This item appears in the following collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Except where otherwise noted, this item's license is described as: Attribution-NonCommercial-NoDerivatives 4.0 Internacional