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

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	First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS
	J. Chang; X. R. Chen; W. Zhang; J. Zhu
	2008
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	17 期号:4 页码:1377-1382
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.
部门归属	[chang jing; chen xiang-rong; zhang wei; zhu jun] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Density Functional Theory Elastic Constants Thermodynamic Properties Gruneisen Parameter Bes Beryllium Chalcogenides Bes Ab-initio Calculations Equation-of-state Electronic-structure Optical-properties High-pressure Bete Constants Approximation Phase
URL	查看原文
WOS记录号	WOS:000255096900037
引用统计	被引频次：51[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32657
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Chang,X. R. Chen,W. Zhang,et al. First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS[J]. Chinese Physics B,2008,17(4):1377-1382.
APA	J. Chang,X. R. Chen,W. Zhang,&J. Zhu.(2008).First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS.Chinese Physics B,17(4),1377-1382.
MLA	J. Chang,et al."First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS".Chinese Physics B 17.4(2008):1377-1382.