Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations

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	Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations
	Y. L. Wang; Q. Ai; X. R. Chen; L. C. Cai
	2007
发表期刊	Chinese Physics
ISSN	1009-1963
卷号	16 期号:12 页码:3783-3789
摘要	The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AIN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters a/a(0) and c/c(0), axial ratio c/a, normalized primitive-cell volume V/V-0, Debye temperature Theta(D) and heat capacity C-V on pressure P and temperature T are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N-N bonds), which gives rise to a little lattice anisotropy in the w-AIN.
部门归属	[wang yong-liang; chen xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [ai qiong; 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. [cai ling-cang] china acad engn phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Thermodynamic Property Generalized Gradient Approximation (Gga) W-ain Electronic-structure Elastic-constants Plane-wave Phase Gan Pressure Aln Semiconductors Transition Stability
URL	查看原文
WOS记录号	WOS:000251993200038
引用统计	被引频次：4[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/321006/33885
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Wang,Q. Ai,X. R. Chen,et al. Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations[J]. Chinese Physics,2007,16(12):3783-3789.
APA	Y. L. Wang,Q. Ai,X. R. Chen,&L. C. Cai.(2007).Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations.Chinese Physics,16(12),3783-3789.
MLA	Y. L. Wang,et al."Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations".Chinese Physics 16.12(2007):3783-3789.