Hartree-Fock calculation of BaF2:La systems

被引：6
|
作者：
Sobolev, AB [1 ]
Kuznetsov, AY
Andriessen, J
van Eijk, CWE
机构：
[1] Urals State Tech Univ, Expt Phys Dept, Ekaterinburg 620002, Russia
[2] Delft Univ Technol, Interfac Reactor Inst, NL-2629 JB Delft, Netherlands
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT | 2002年 / 486卷 / 1-2期
关键词：
electronic structure; defects; relaxation;
D O I：
10.1016/S0168-9002(02)00738-6
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
We present the results of an investigation of the electron structures of BaF2, LaF3 and BaF2:La crystals. The effects of lattice polarization and relaxation were considered. The calculations were performed using the CRYSTAL98 code, the molecular statics method and the embedded cluster technique based on the Johnson's scattered wave method. (C) 2002 Elsevier Science B.V. All rights reserved.
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页码：385 / 389
页数：5
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