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
相关论文
共 50 条
  • [41] Electronic, vibrational, and superconducting properties of CaBeSi: First-principles calculations
    Bersier, C.
    Floris, A.
    Sanna, A.
    Profeta, G.
    Continenza, A.
    Gross, E. K. U.
    Massidda, S.
    PHYSICAL REVIEW B, 2009, 79 (10)
  • [42] First-principles calculations of elastic properties and electronic structure of α-CoSn3 IMC
    Ran, Teng
    Zhang, Chunhong
    Du, Fei
    Yang, Donghua
    Zhai, Xiang
    Huang, Fuxiang
    ICEPT2019: THE 2019 20TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY, 2019,
  • [43] First-principles calculations for electronic, optical and thermodynamic properties of ZnS
    Hu Cui-E
    Zeng Zhao-Yi
    Cheng Yan
    Chen Xiang-Rong
    Cai Ling-Cang
    CHINESE PHYSICS B, 2008, 17 (10) : 3867 - 3874
  • [44] First-principles calculations for electronic, optical and thermodynamic properties of ZnS
    School of Physical Science and Technology, Sichuan University, Chengdu 610064, China
    不详
    不详
    Chin. Phys., 2008, 10 (3867-3874):
  • [45] Investigating the electronic properties of silicon nanosheets by first-principles calculations
    Chigo Anota, Ernesto
    Bautista Hernandez, Alejandro
    Castro, Miguel
    Hernandez Cocoletzi, Gregorio
    JOURNAL OF MOLECULAR MODELING, 2012, 18 (05) : 2147 - 2152
  • [46] Electronic and magnetic properties of CdSe nanoribbon: First-principles calculations
    Yu, Guolong
    Chen, Li
    Ye, Xiang
    PHYSICS LETTERS A, 2015, 379 (1-2) : 41 - 46
  • [47] High pressure effect on the electronic structure and thermoelectric properties of BiCuSeO: first-principles calculations
    Zou, Daifeng
    Liu, Yunya
    Xie, Shuhong
    Lin, Jianguo
    Zheng, Hairong
    Li, Jiangyu
    RSC ADVANCES, 2014, 4 (97): : 54819 - 54825
  • [48] Electronic and magnetic properties of silicene nanoflakes by first-principles calculations
    Luan, Hang-xing
    Zhang, Chang-wen
    Li, Feng
    Wang, Pei-ji
    PHYSICS LETTERS A, 2013, 377 (39) : 2792 - 2795
  • [49] Electronic Properties and Doping Mechanism in Cuprates by First-Principles Calculations
    Filippetti, Alessio
    Fiorentini, Vincenzo
    2008 2ND IEEE INTERNATIONAL NANOELECTRONICS CONFERENCE, VOLS 1-3, 2008, : 499 - +
  • [50] Structure stability and electronic properties of the Zr-He system: First-principles calculations
    Yu. M. Koroteev
    O. V. Lopatina
    I. P. Chernov
    Physics of the Solid State, 2009, 51 : 1600 - 1607
12345