A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)

被引：23
|
作者：
Tuncel, E. [2 ]
Colakoglu, K. [2 ]
Deligoz, E. [1 ]
Ciftci, Y. O. [2 ]
机构：
[1] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey
[2] Gazi Univ, Dept Phys, TR-06500 Ankara, Turkey
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 02期
关键词：
Ab-initio calculations; Lattice dynamics; Elastic properties; Thermodynamic properties; Mechanical properties; PRESSURE-INDUCED METALLIZATION; BAND-OVERLAP METALLIZATION; AB-INITIO; PHASE-TRANSITION; 1ST PRINCIPLES; BASE; CHALCOGENIDES; STABILITY; STATE;
D O I：
10.1016/j.jpcs.2008.11.002
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (132) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：371 / 378
页数：8
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