Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure

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	Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure
	J. Chang; X. R. Chen; Y. Cheng; J. Zhu
	2010
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	405 期号:2 页码:529-533
摘要	The elastic and thermodynamic properties of the cubic zinc-blende (ZB) structure LiZnN under high pressure and temperature are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The pressure and temperature dependences of the elastic modulus of the filled tetrahedral compounds LiZnN are presented. The calculated results are in excellent agreement with the available experimental data and other theoretical results. Finally, the thermodynamic properties of the zinc-blende structure LiZnN are predicted by using the quasi-harmonic Debye model., the heat capacity C(v), the thermal expansion alpha and the Gruneisen parameter gamma on pressure P and temperature T are also obtained successfully in the ranges of 0-100 GPa and 0-2000 K. (C) 2009 Elsevier B.V. All rights reserved.
部门归属	[chang, jing; chen, xiang-rong; cheng, yan; zhu, jun] sichuan univ, sch 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, sch phys sci & technol, chengdu 610064, peoples r china;x.r.chen@tom.com
关键词	Ab Initio Calculations Elastic Properties Thermodynamic Properties Alloy Optical Band-gap Tetrahedral Semiconductor Liznn Electronic-structure Ab-initio Limgx x Constants Crystals Growth Solids Mgo
URL	查看原文
WOS记录号	WOS:000273091900006
引用统计	被引频次：13[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/321006/31015
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,Y. Cheng,et al. Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure[J]. Physica B-Condensed Matter,2010,405(2):529-533.
APA	J. Chang,X. R. Chen,Y. Cheng,&J. Zhu.(2010).Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure.Physica B-Condensed Matter,405(2),529-533.
MLA	J. Chang,et al."Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure".Physica B-Condensed Matter 405.2(2010):529-533.