First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure

被引：13
|
作者：
Zhang, Ji-Dong [1 ,2 ]
Cheng, Xin-Lu [2 ]
Li, De-Hua [3 ]
机构：
[1] Shihezi Univ, Dept Phys, Normal Coll, Shihezi 832003, Peoples R China
[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[3] Sichuan Normal Univ, Coll Phys & Elect Engn, Chengdu 610066, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 50卷 / 02期
关键词：
TaB2; First-principles calculation; Elastic property; Electronic property; High pressure; MGB2; DIBORIDES; STABILITY; COMPOUND; GRADIENT; WAVE; GAS;
D O I：
10.1016/j.commatsci.2010.09.007
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a systematic theoretical study for the structural, elastic and electronic properties of TaB2 with AlB2 structure under pressures ranging from 0 GPa to 120 GPa within the framework of density-functional theory in this paper. The results at zero pressure are in good agreement with available theoretical and experimental values. Our attention has been focused on high pressure behavior of TaB2. The pressure dependence of structure, elastic constants, Debye temperature, and density of states (DOS) are successfully calculated and discussed. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：474 / 478
页数：5
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