AB-INITIO STUDY OF THE F-CENTERS IN CAF2 - CALCULATIONS OF THE OPTICAL-ABSORPTION, DIFFUSION AND BINDING-ENERGIES

Authors
PUCHINA AV PUCHIN VE KOTOMIN EA REICHLING M
Citation
Av. Puchina et al., AB-INITIO STUDY OF THE F-CENTERS IN CAF2 - CALCULATIONS OF THE OPTICAL-ABSORPTION, DIFFUSION AND BINDING-ENERGIES, Solid state communications, 106(5), 1998, pp. 285-288
Citations number
19
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
106
Issue
5
Year of publication
1998
Pages
285 - 288
Database
ISI
SICI code
0038-1098(1998)106:5<285:ASOTFI>2.0.ZU;2-M
Abstract
The ground electronic state of the F center in CaF2 crystal, its optic al absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Har tree-Fock embedded molecular cluster method. Different pseudopotential s, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared. (C) 1998 Elsevie r Science Ltd. All rights reserved.