Electronic structure and thermodynamic properties of LiBC under high pressure

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	Electronic structure and thermodynamic properties of LiBC under high pressure
	Q. Ai ; Z. J. Fu ; Y. Cheng ; X. R. Chen
刊名	Chinese Physics B
	2008
卷号	17 期号:7 页码:2639-2645
关键词	thermodynamic properties electronic structure density functional theory LiBC 1st-principles calculations phase-transition superconductivity energy mgb2
ISSN号	1674-1056
中文摘要	This paper investigates the electronic structure and thermodynamic proper-ties of LiBC in the hexagonal structure by using the generalized gradient approximation (GGA) and local density approximation correction scheme in the frame of density functional theory. The geometric structure of LiBC under zero pressure, and the dependences of the normalized lattice parameters a/a(0) and c/c(0), the ratio c/a, the normalized primitive volume V/V(0) on pressure are given. The thermodynamic quantity (including the heat capacity C(V), Debye temperature Theta(D), thermal expansion alpha and Gruneisen parameter gamma) dependences on temperature and pressure are obtained through the GGA method and the quasi-harmonic Debye model. The band structures and density of state of UBC under different pressures have also been analysed.
原文出处	://WOS:000257843000048
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/32648]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. Ai,Z. J. Fu,Y. Cheng,et al. Electronic structure and thermodynamic properties of LiBC under high pressure[J]. Chinese Physics B,2008,17(7):2639-2645.
APA	Q. Ai,Z. J. Fu,Y. Cheng,&X. R. Chen.(2008).Electronic structure and thermodynamic properties of LiBC under high pressure.Chinese Physics B,17(7),2639-2645.
MLA	Q. Ai,et al."Electronic structure and thermodynamic properties of LiBC under high pressure".Chinese Physics B 17.7(2008):2639-2645.