Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations

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	Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations
	B. R. Yu; Z. Y. Zeng; H. Z. Guo; X. R. Chen
	2007
发表期刊	Communications in Theoretical Physics
ISSN	0253-6102
卷号	48 期号:5 页码:925-929
摘要	Using ab initio plane-wave pseudopotential density functional theory method, we have studied thestructural and thermodynamic properties of the wurtzite boron nitride (w-BN). Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependencies of the normalized lattice parameters a/a(0) and c/c(0), the axial ratio c/a, and the normalized primitive cell volume V/V-0 on pressure P and temperature T are investigated. Furthermore, the Debye temperature circle minus, the variation of thermal expansion alpha, as well as the heat capacity C-V as functions of P and T are studied systematically.
部门归属	sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Density Functional Theory Thermodynamic Properties W-bn Total-energy Calculations Molecular-dynamics Elastic-constants Phase-stability Bn State Pressure Equation Solids Gpa
URL	查看原文
WOS记录号	WOS:000251391800034
引用统计	被引频次：8[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/321006/34001
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. R. Yu,Z. Y. Zeng,H. Z. Guo,et al. Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations[J]. Communications in Theoretical Physics,2007,48(5):925-929.
APA	B. R. Yu,Z. Y. Zeng,H. Z. Guo,&X. R. Chen.(2007).Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations.Communications in Theoretical Physics,48(5),925-929.
MLA	B. R. Yu,et al."Structural and thermodynamic properties of wurtzitic boron nitride from first-principle calculations".Communications in Theoretical Physics 48.5(2007):925-929.