Elastic and thermodynamic properties of c-BN from first-principles calculations

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	Elastic and thermodynamic properties of c-BN from first-principles calculations
	Y. J. Hao; Y. Cheng; Y. J. Wang; X. R. Chen
	2007
发表期刊	Chinese Physics
ISSN	1009-1963
卷号	16 期号:1 页码:217-222
摘要	The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V-0 on pressure P, as well as the bulk modulus B, the thermal expansion alpha, and the heat capacity C-V on pressure P and temperature T are also successfully obtained.
部门归属	sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;cheng, y (reprint author), sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china;yan.cheng@126.com
关键词	Elastic Constants Thermodynamic Properties Local Density Approximation C-bn Cubic Boron-nitride Superconducting Mgb2 Zincblende Bn Constants Phase Aln Gan Transition Pressure Inn
URL	查看原文
WOS记录号	WOS:000243027400037
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/321006/33566
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. J. Hao,Y. Cheng,Y. J. Wang,et al. Elastic and thermodynamic properties of c-BN from first-principles calculations[J]. Chinese Physics,2007,16(1):217-222.
APA	Y. J. Hao,Y. Cheng,Y. J. Wang,&X. R. Chen.(2007).Elastic and thermodynamic properties of c-BN from first-principles calculations.Chinese Physics,16(1),217-222.
MLA	Y. J. Hao,et al."Elastic and thermodynamic properties of c-BN from first-principles calculations".Chinese Physics 16.1(2007):217-222.