dc.creator | Plata Ramos, José Javier | es |
dc.creator | Márquez Cruz, Antonio Marcial | es |
dc.creator | Fernández Sanz, Javier | es |
dc.date.accessioned | 2016-11-30T08:56:35Z | |
dc.date.available | 2016-11-30T08:56:35Z | |
dc.date.issued | 2012 | |
dc.identifier.citation | Plata Ramos, 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.issn | 0021-9606 | es |
dc.identifier.uri | http://hdl.handle.net/11441/49380 | |
dc.description.abstract | Density 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 2 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Institute of Physics Publising LLC | es |
dc.relation.ispartof | Journal of Chemical Physics, 136 (4), 1-4. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.publisherversion | https://dx.doi.org/10.1063/1.3678309 | es |
dc.identifier.doi | 10.1063/1.3678309 | es |
idus.format.extent | 4 p. | es |
dc.journaltitle | Journal of Chemical Physics | es |
dc.publication.volumen | 136 | es |
dc.publication.issue | 4 | es |
dc.publication.initialPage | 1 | es |
dc.publication.endPage | 4 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/49380 | |