A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)

被引：18
|
作者：
Bayrakci, M. [2 ]
Colakoglu, K. [2 ]
Deligoz, E. [1 ]
Ciftci, Y. O. [2 ]
机构：
[1] Aksaray Univ, Dept Phys, Aksaray, Turkey
[2] Gazi Univ, Dept Phys, Ankara, Turkey
来源：
HIGH PRESSURE RESEARCH | 2009年 / 29卷 / 02期
关键词：
ab initio calculations; lattice dynamics; elastic properties; thermodynamic properties; mechanical properties; ALKALINE-EARTH CHALCOGENIDES; AB-INITIO CALCULATIONS; HIGH-PRESSURE; ELASTIC-CONSTANTS; CALCIUM CHALCOGENIDES; ELECTRONIC-PROPERTIES; 1ST PRINCIPLES; IONIC SOLIDS; TEMPERATURE; STABILITY;
D O I：
10.1080/08957950802526436
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations within the local density approximations. The results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. We also predict the temperature and/or pressure-dependent behaviors of some mechanical, lattice dynamical, and thermodynamic properties for the same compounds.
引用
收藏
页码：187 / 203
页数：17
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