Ab initio calculations of the oxygen-vacancy dipoles and M centers in CaF(2)

Autor(en): Shi, H.
Eglitis, R. I.
Borstel, G.
Stichwörter: Ab initio calculations; ACCURATE; band structure; CaF(2); CALCIUM-FLUORIDE; CRYSTALS; defects; density functional theory; ELECTRONIC-STRUCTURE; ENERGY; EXCHANGE; Materials Science; Materials Science, Multidisciplinary; OPTICAL-PROPERTIES; RELAXATION; SRTIO3; SURFACES
Erscheinungsdatum: 2007
Herausgeber: ELSEVIER SCIENCE BV
Journal: COMPUTATIONAL MATERIALS SCIENCE
Volumen: 39
Ausgabe: 2
Startseite: 430
Seitenende: 436
Zusammenfassung: 
We performed ab initio calculations of complex defects in CaF(2) namely oxygen-vacancy (OV) dipoles and F(2) centers (M centers) by means of the hybrid B3PW method, in which Hartree-Fock exchange is mixed with density functional theory (DFT) exchange functionals, using Becke's three parameter method, combined with the non-local correlation functionals by Perdew and Wang. Our calculated optical absorption bands for the OV center (6.40 eV, 6.52 eV and 6.66 eV) are in good agreement with the complex experimental 6.7 eV absorption bands consisting of at least two elementary peaks with separation of 0.48 eV. The defect levels induced by the oxygen impurity between the conduction and valence bands consist mainly of oxygen p orbitals and are split into three bands. Vacancy s orbitals form the vacancy band near the fermi-energy. Several configurations of the (OV)(2)-dimer were calculated. The association energy for the most favorable one is 0.55 eV. The results for the M center, the simplest aggregation of two F centers, show that the beta band absorption in CaF(2) is predominantly due to the presence of M centers. The direct optical gap for M centers in CaF(2) is 2.22 eV and is in good agreement with the corresponding experimental value of 2.38 eV. (c) 2006 Elsevier B.V. All rights reserved.
ISSN: 09270256
DOI: 10.1016/j.commatsci.2006.07.015

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