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DC Field | Value | Language |
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dc.contributor.author | Loschen, Christoph | cat |
dc.contributor.author | Carrasco Rodríguez, Javier | cat |
dc.contributor.author | Neyman, Konstantin M. | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.date.accessioned | 2010-01-22T13:28:07Z | - |
dc.date.available | 2010-01-22T13:28:07Z | - |
dc.date.issued | 2007 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/10831 | - |
dc.description.abstract | The electronic structure and properties of cerium oxides (CeO2 and Ce2O3) have been studied in the framework of the LDA+U and GGA(PW91)+U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formation energies of CeO2 and Ce2O3. For CeO2, the LDA+U results are in better agreement with experiment than the GGA+U results whereas for the computationally more demanding Ce2O3 both approaches give comparable accuracy. Furthermore, as expected, Ce2O3 is much more sensitive to the choice of the U value. Generally, the PW91 functional provides an optimal agreement with experiment at lower U energies than LDA does. In order to achieve a balanced description of both kinds of materials, and also of nonstoichiometric CeO2¿x phases, an appropriate choice of U is suggested for LDA+U and GGA+U schemes. Nevertheless, an optimum value appears to be property dependent, especially for Ce2O3. Optimum U values are found to be, in general, larger than values determined previously in a self-consistent way. | eng |
dc.format.extent | 8 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | ca |
dc.publisher | The American Physical Society | cat |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.75.035115 | cat |
dc.relation.ispartof | Physical Review B, 2007, vol. 75, núm. 3, p. 035115-1-035115-8 | cat |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.75.035115 | - |
dc.rights | (c) The American Physical Society, 2007 | cat |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Materials | cat |
dc.subject.classification | Estructura electrònica | cat |
dc.subject.other | Electronic structure | eng |
dc.subject.other | Materials | eng |
dc.title | First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameter | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 545030 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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545030.pdf | 587.39 kB | Adobe PDF | View/Open |
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