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
	2008
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	17 期号:7 页码:2639-2645
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.
部门归属	[ai qiong; fu zhi-jian; chen xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [ai qiong; cheng yan; chen xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, 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	Thermodynamic Properties Electronic Structure Density Functional Theory Libc 1st-principles Calculations Phase-transition Superconductivity Energy Mgb2
URL	查看原文
WOS记录号	WOS:000257843000048
引用统计	被引频次：7[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/321006/32648
专题	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.