Structure and properties of oxygen centers in CaF2 crystals from ab initio embedded cluster calculations
Autor(en): | Mysovsky, Andrey S. Sushko, Peter V. Radzhabov, Evgeny A. Reichling, Michael Shluger, Alexander L. |
Stichwörter: | CALCIUM-FLUORIDE; COLOR-CENTERS; ELECTRONIC-STRUCTURE; F CENTRES; GRADE CAF2; LASER-DAMAGE; Materials Science; Materials Science, Multidisciplinary; OPTICAL-PROPERTIES; Physics; Physics, Applied; Physics, Condensed Matter; THERMAL DEPOLARIZATION; VACANCY CENTERS; WHITE-LIGHT CONTINUUM | Erscheinungsdatum: | 2011 | Herausgeber: | AMER PHYSICAL SOC | Journal: | PHYSICAL REVIEW B | Volumen: | 84 | Ausgabe: | 6 | Zusammenfassung: | We present the results of ab initio calculations of several intrinsic and oxygen-containing defects in CaF2 including an F center, a substitutional O- ion, an O2--vacancy dipole, and F-A(O2-) and F-2A(+)(O2-) centers. The calculations have been performed using a hybrid density functional and an embedded cluster method. The calculated optical absorption (OA) spectra and magnetic properties are in a very good agreement with available experimental data. It is suggested that isolated substitutional O- ions induce an OA band in the vacuum ultraviolet region at about 7 eV. The nature of the OA bands associated with O2--vacancy dipoles and other, more complex, defects is clarified and corresponding luminescence mechanisms are discussed. |
ISSN: | 24699950 | DOI: | 10.1103/PhysRevB.84.064133 |
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