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DC Field | Value | Language |
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dc.contributor.author | Domínguez-Ariza, David | cat |
dc.contributor.author | Sousa Romero, Carmen | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.contributor.author | Ricci, Davide | cat |
dc.contributor.author | Pacchioni, Gianfranco | cat |
dc.date.accessioned | 2010-01-22T12:01:11Z | - |
dc.date.available | 2010-01-22T12:01:11Z | - |
dc.date.issued | 2003 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/10809 | - |
dc.description.abstract | Aggregates of oxygen vacancies (F centers) represent a particular form of point defects in ionic crystals. In this study we have considered the combination of two oxygen vacancies, the M center, in the bulk and on the surface of MgO by means of cluster model calculations. Both neutral and charged forms of the defect M and M+ have been taken into account. The ground state of the M center is characterized by the presence of two doubly occupied impurity levels in the gap of the material; in M+ centers the highest level is singly occupied. For the ground-state properties we used a gradient corrected density functional theory approach. The dipole-allowed singlet-to-singlet and doublet-to-doublet electronic transitions have been determined by means of explicitly correlated multireference second-order perturbation theory calculations. These have been compared with optical transitions determined with the time-dependent density functional theory formalism. The results show that bulk M and M+ centers give rise to intense absorptions at about 4.4 and 4.0 eV, respectively. Another less intense transition at 1.3 eV has also been found for the M+ center. On the surface the transitions occur at 1.6 eV (M+) and 2 eV (M). The results are compared with recently reported electron energy loss spectroscopy spectra on MgO thin films. | eng |
dc.format.extent | 9 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | en |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.68.054101 | cat |
dc.relation.ispartof | Physical Review B, 2003, vol. 68, núm. 5, p. 054101-1-054101-9 | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.68.054101 | - |
dc.rights | (c) The American Physical Society, 2003 | eng |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Defectes cristal·lins | cat |
dc.subject.classification | Química de superfícies | cat |
dc.subject.classification | Química computacional | cat |
dc.subject.classification | Teoria del funcional de densitat | cat |
dc.subject.other | Crystals defects | eng |
dc.subject.other | Surface chemistry | eng |
dc.subject.other | Computational chemistry | eng |
dc.subject.other | Density functional theory | eng |
dc.title | Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgO | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 510405 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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File | Description | Size | Format | |
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510405.pdf | 236.47 kB | Adobe PDF | View/Open |
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