First-principle calculations of the structure and elastic properties of GaAs under pressure

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	First-principle calculations of the structure and elastic properties of GaAs under pressure
	H. L. Cui; F. Luo; X. R. Chen; G. F. Ji
	2009
Source Publication	Canadian Journal of Physics
ISSN	0008-4204
Volume	87 Issue:2 Pages:153-159
Abstract	A first-principles plane-wave method with the ultrasoft pseudopotential scheme in the framework of density functional theory is performed to calculate the lattice parameters, the bulk modulus B(0) and its pressure derivative B(0), of the zinc-blende GaAs (ZB-GaAs), rocksalt GaAs (RS-GaAs), CsCl-GaAs, NiAs-GaAs, and wurtzite GaAs (WZ-GaAs). We also calculate the phase transition pressures between different phases, Debye temperatures, and the anisotropies. Our results are consistent with other theoretical results.
description.department	[cui, hong-ling; luo, fen; chen, xiang-rong] 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. [ji, guang-fu] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
Keyword	Thermodynamic Properties Electronic-structure Transition-metals Phase-stability Plane-wave Constants Crystals Semiconductors Instabilities Stress
URL	查看原文
WOS ID	WOS:000265743600007
Citation statistics	Cited Times:5[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/31854
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	H. L. Cui,F. Luo,X. R. Chen,et al. First-principle calculations of the structure and elastic properties of GaAs under pressure[J]. Canadian Journal of Physics,2009,87(2):153-159.
APA	H. L. Cui,F. Luo,X. R. Chen,&G. F. Ji.(2009).First-principle calculations of the structure and elastic properties of GaAs under pressure.Canadian Journal of Physics,87(2),153-159.
MLA	H. L. Cui,et al."First-principle calculations of the structure and elastic properties of GaAs under pressure".Canadian Journal of Physics 87.2(2009):153-159.

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