Ab initio study of the F centers in CaF2:: Calculations of the optical absorption, diffusion and binding energies

被引：30
|
作者：
Puchina, AV
Puchin, VE
Kotomin, EA
Reichling, M
机构：
[1] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia
[2] Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany
[3] Int Ctr Theoret Phys, Trieste, Italy
[4] Latvian State Univ, Inst Chem Phys, LV-1586 Riga, Latvia
来源：
SOLID STATE COMMUNICATIONS | 1998年 / 106卷 / 05期
关键词：
insulators; point defects; electronic states (localized); optical properties; radiation effects;
D O I：
10.1016/S0038-1098(98)00027-1
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The ground electronic state of the F center in CaF2 crystal, its optical absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared. (C) 1998 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：285 / 288
页数：4
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