Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations

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	Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations
	W. Zhang; Y. Cheng; J. Zhu; X. R. Chen
	2009
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	18 期号:3 页码:1207-1213
摘要	Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity C(V), Debye temperature Theta(D), Gruneisen parameter gamma and thermal expansion coefficient alpha. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.
部门归属	[zhang wei; cheng yan; zhu jun; chen xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Local Density Approximation (Lda) Thermodynamic Properties Band Structure Aln Iii-v Nitrides Elastic-constants Molecular-dynamics Ab-initio Gan Phase Pressure Inn Bn Semiconductors
URL	查看原文
WOS记录号	WOS:000263912300061
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/321006/32568
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Zhang,Y. Cheng,J. Zhu,et al. Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations[J]. Chinese Physics B,2009,18(3):1207-1213.
APA	W. Zhang,Y. Cheng,J. Zhu,&X. R. Chen.(2009).Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations.Chinese Physics B,18(3),1207-1213.
MLA	W. Zhang,et al."Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations".Chinese Physics B 18.3(2009):1207-1213.