中国物理B ›› 2008, Vol. 17 ›› Issue (4): 1377-1382.doi: 10.1088/1674-1056/17/4/037

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

常景1, 张伟1, 朱俊1, 陈向荣2   

  1. (1)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; (2)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2007-08-24 修回日期:2007-10-08 出版日期:2008-04-20 发布日期:2008-04-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10576020) and the NSAF (Grant No 10776022).

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

Chang Jing(常景)a), Chen Xiang-Rong(陈向荣)a)b)†,  Zhang Wei(张伟)a), and Zhu Jun(朱俊)a)   

  1. a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2007-08-24 Revised:2007-10-08 Online:2008-04-20 Published:2008-04-01
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10576020) and the NSAF (Grant No 10776022).

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摘要： In this paper the elastic and thermodynamic properties of the cubic zinc-blende structure BeS at different pressures and temperatures are investigated by using \textit{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 $\alpha$ and the heat capacity $C_{V}$ with pressure $P$ and temperature $T$, as well as the Gr\"{u}neisen parameter-pressure-temperature ($\gamma -P-T$) relationship are obtained systematically in the ranges of 0--90GPa and 0--2000K.

关键词: density functional theory, elastic constants, thermodynamic properties, Gr\"{u}neisen parameter, BeS

Abstract: In this paper the elastic and thermodynamic properties 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 $\alpha$ and the heat capacity $C_{V}$ with pressure $P$ and temperature $T$, as well as the Grüneisen parameter-pressure-temperature ($\gamma -P-T$) relationship are obtained systematically in the ranges of 0--90GPa and 0--2000K.

Key words: density functional theory, elastic constants, thermodynamic properties, Grüneisen parameter, BeS

中图分类号:  (Elasticity)

  • 62.20.D-
65.40.De (Thermal expansion; thermomechanical effects) 65.40.G- (Other thermodynamical quantities) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)