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| dc.creator | Domínguez-Ariza, David | |
| dc.creator | Sousa Romero, Carmen | |
| dc.creator | Illas i Riera, Francesc | |
| dc.creator | Ricci, Davide | |
| dc.creator | Pacchioni, Gianfranco | |
| dc.date | 2010-01-22T12:01:11Z | |
| dc.date | 2010-01-22T12:01:11Z | |
| dc.date | 2003 | |
| dc.date.accessioned | 2024-12-16T10:20:44Z | |
| dc.date.available | 2024-12-16T10:20:44Z | |
| dc.identifier | 0163-1829 | |
| dc.identifier | http://hdl.handle.net/2445/10809 | |
| dc.identifier | 510405 | |
| dc.identifier.uri | http://fima-docencia.ub.edu:8080/xmlui/handle/123456789/11486 | |
| dc.description | 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. | |
| dc.format | 9 p. | |
| dc.format | application/pdf | |
| dc.language | eng | |
| dc.publisher | The American Physical Society | |
| dc.relation | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.68.054101 | |
| dc.relation | Physical Review B, 2003, vol. 68, núm. 5, p. 054101-1-054101-9 | |
| dc.relation | http://dx.doi.org/10.1103/PhysRevB.68.054101 | |
| dc.rights | (c) The American Physical Society, 2003 | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | |
| dc.subject | Defectes cristal·lins | |
| dc.subject | Química de superfícies | |
| dc.subject | Química computacional | |
| dc.subject | Teoria del funcional de densitat | |
| dc.subject | Crystals defects | |
| dc.subject | Surface chemistry | |
| dc.subject | Computational chemistry | |
| dc.subject | Density functional theory | |
| dc.title | Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and the surface of MgO | |
| dc.type | info:eu-repo/semantics/article | |
| dc.type | info:eu-repo/semantics/publishedVersion |
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