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
Dominguez Ariza, D., Sousa, C., Illas, F., Ricci, D., & Pacchioni, G. (2003). Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and surface of MgO. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 68(5).
Citazione: | Dominguez Ariza, D., Sousa, C., Illas, F., Ricci, D., & Pacchioni, G. (2003). Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and surface of MgO. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 68(5). |
Tipo: | Articolo in rivista - Articolo scientifico |
Carattere della pubblicazione: | Scientifica |
Presenza di un coautore afferente ad Istituzioni straniere: | Si |
Titolo: | Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and surface of MgO |
Autori: | Dominguez Ariza, D; Sousa, C; Illas, F; Ricci, D; Pacchioni, G |
Autori: | |
Data di pubblicazione: | 2003 |
Lingua: | English |
Rivista: | PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.68.054101 |
Appare nelle tipologie: | 01 - Articolo su rivista |