Theoretical investigations on structural, elastic and electronic properties of thallium halides

被引：2
|
作者：
Singh, Rishi Pal [1 ]
Singh, Rajendra Kumar [1 ]
Rajagopalan, Mathrubutham [2 ]
机构：
[1] Banaras Hindu Univ, Dept Phys, Varanasi 221005, Uttar Pradesh, India
[2] Anna Univ, Ctr Crystal Growth, Madras, Tamil Nadu, India
来源：
PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 09期
关键词：
Thallium halides; Ab initio calculations; Elastic moduli; Electronic structure; THERMAL-CONDUCTIVITY; TEMPERATURE; CONSTANTS; CRYSTALS; CHLORIDE;
D O I：
10.1016/j.physb.2011.02.014
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Theoretical investigations on structural, elastic and electronic properties, viz, ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Gruneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：1717 / 1721
页数：5
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