Structural and thermodynamic properties of gallium arsenide with hexagonal wurtzite structure from first-principles analysis

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	Structural and thermodynamic properties of gallium arsenide with hexagonal wurtzite structure from first-principles analysis
	H. L. Cui; W. Zhang; Y. Cheng; X. R. Chen
	2007
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	24 期号:3 页码:814-817
摘要	A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) is performed to calculate the lattice parameters, the bulk modulus 130 and its pressure derivative B-0(1) of the hexagonal wurtzite GaAs (w-GaAs) by the Cambridge serial total energy package (CASTEP). Our calculations show that the most stable structure of the w-GaAs corresponds to the axial ratio c/a = 1.651 and the internal parameter u = 0.374, consistent with other theoretical results. Also, the thermodynamic properties of the w-GaAs are investigated from the quasi-harmonic Debye model. The dependences of the normalized lattice parameters a/a(0), c/c(0), the axial ratio c/a, the normalized volume V/V-0, the heat capacity C-v and the thermal expansion a on pressure P and temperature T are also obtained successfully.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;cheng, y (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;yan.cheng@126.com
关键词	Elastic-constants Phase-stability Semiconductors Gaas Mgb2
URL	查看原文
WOS记录号	WOS:000244436500063
引用统计	被引频次：1[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/321006/33484
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. L. Cui,W. Zhang,Y. Cheng,et al. Structural and thermodynamic properties of gallium arsenide with hexagonal wurtzite structure from first-principles analysis[J]. Chinese Physics Letters,2007,24(3):814-817.
APA	H. L. Cui,W. Zhang,Y. Cheng,&X. R. Chen.(2007).Structural and thermodynamic properties of gallium arsenide with hexagonal wurtzite structure from first-principles analysis.Chinese Physics Letters,24(3),814-817.
MLA	H. L. Cui,et al."Structural and thermodynamic properties of gallium arsenide with hexagonal wurtzite structure from first-principles analysis".Chinese Physics Letters 24.3(2007):814-817.