First-principles calculations for transition phase and thermodynamic properties of GaAs

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	First-principles calculations for transition phase and thermodynamic properties of GaAs
	L. Y. Lu; X. R. Chen; B. R. Yu; Q. Q. Gou
	2006
发表期刊	Chinese Physics
ISSN	1009-1963
卷号	15 期号:4 页码:802-806
摘要	The transition phase of GaAs from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3 GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V-0 on the pressure P, the Debye temperature Theta and specific heat C-V on the pressure P, as well as the specific beat C-V on the temperature T are also obtained Successfully.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;lu, ly (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Transition Phase Thermodynamic Properties Gaas High-pressure Iii-v Structural-properties Electronic-structure Molecular-dynamics Gallium-arsenide Semiconductors Simulation Stability Alas
URL	查看原文
WOS记录号	WOS:000236720900022
引用统计	被引频次：31[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/321006/34382
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Y. Lu,X. R. Chen,B. R. Yu,et al. First-principles calculations for transition phase and thermodynamic properties of GaAs[J]. Chinese Physics,2006,15(4):802-806.
APA	L. Y. Lu,X. R. Chen,B. R. Yu,&Q. Q. Gou.(2006).First-principles calculations for transition phase and thermodynamic properties of GaAs.Chinese Physics,15(4),802-806.
MLA	L. Y. Lu,et al."First-principles calculations for transition phase and thermodynamic properties of GaAs".Chinese Physics 15.4(2006):802-806.