First-principles calculations of the electronic structure and plastic properties of CsCl, CsBr, and CsI crystals

被引：7
|
作者：
Kuznetsov, AY [1 ]
Sobolev, AB [1 ]
Makarov, AS [1 ]
Velichko, AN [1 ]
机构：
[1] Ural State Tech Univ, Ekaterinburg 620002, Russia
来源：
PHYSICS OF THE SOLID STATE | 2005年 / 47卷 / 11期
基金：
俄罗斯基础研究基金会;
关键词：
D O I：
10.1134/1.2131140
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structure and plastic properties are investigated for a number of alkali halide crystals (CsCl, CsBr, CsI). First-principles calculations are carried out within the Hartree-Fock and density-functional theory approximations using several variants of the exchange-correlation functional, including the hybrid exchange technique. The results obtained with the use of five methods are compared with the available experimental data. The tendencies revealed in the variations in the band parameters and plastic properties of the crystals under investigation are analyzed. (c) 2005 Pleiades Publishing, Inc.
引用
收藏
页码：2030 / 2034
页数：5
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