First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS

被引：52

作者：

Chang Jing ^{[1
]}

Chen Xiang-Rong ^{[1
,2
]}

Zhang Wei ^{[1
]}

Zhu Jun ^{[1
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China

[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

CHINESE PHYSICS B | 2008年 / 17卷 / 04期

关键词：

density functional theory; elastic constants; thermodynamic properties; Gruneisen parameter; BeS;

D O I：

10.1088/1674-1056/17/4/037

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this paper the elastic and thermodynamic proper-ties of the cubic zinc-blende structure BeS at different pressures and temperatures are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated results are in excellent agreement with the available experimental data and other theoretical results. It is found that the zinc-blende structure BeS should be unstable above 60GPa. The thermodynamic properties of the zinc-blende structure BeS are predicted by using the quasi-harmonic Debye model. The pressure-volume-temperature (P - V - T) relationship, the variations of the thermal expansion coefficient a and the heat capacity C-V with pressure P and temperature T, as well as the Gruneisen parameter-pressure-temperature (gamma - P - T) relationship are obtained systematically in the ranges of 0-90GPa and 0-2000K.

引用

页码：1377 / 1382

页数：6

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