First-principles calculations of the electronic and spatial structures of the Ba1-xLaxF2+x system within the supercell model

被引：3
|
作者：
Kuznetsov, AY
Sobolev, AB
Varaksin, AN
Andriessen, J
van Eijk, CWE
机构：
[1] Ural State Tech Univ, Ekaterinburg 620002, Russia
[2] Delft Univ Technol, Interfac Reactor Inst, NL-2629 JB Delft, Netherlands
来源：
PHYSICS OF THE SOLID STATE | 2003年 / 45卷 / 05期
关键词：
D O I：
10.1134/1.1575320
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic and spatial structures of the La impurity in BaF2 are investigated using the ab initio method of linear combinations of atomic orbitals based on the Hartree-Fock approximation in the supercell model. Calculations are performed using the CRYSTAL-98 software package. Possible models of defects are discussed. The MOLSTAT computer code is employed to estimate the energies of formation of defects and their parameters. The influence of defects on the BaF2 band structure is analyzed. (C) 2003 MAIK "Nauka/Interperiodica".
引用
收藏
页码：838 / 844
页数：7
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