Electronic structure and thermodynamic properties of LiBC under high pressure
Ai Qiong(艾琼)a)b), Fu Zhi-Jian(付志坚)a),Cheng Yan(程艳)b), and Chen Xiang-Rong(陈向荣)a)b)c)†
aInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; bCollege of Physical Science and Technology, Sichuan University, Chengdu 610064, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract This paper investigates the electronic structure and thermodynamic properties 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 $\varTheta_{\rm D}$, thermal expansion $\alpha $ and Grüneisen 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 LiBC under different pressures have also been analysed.
Received: 30 September 2007
Revised: 21 January 2008
Accepted manuscript online:
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by the National
Natural Science Foundation of
China (Grant Nos 10776022 and 10576020).
Cite this article:
Ai Qiong(艾琼), Fu Zhi-Jian(付志坚), Cheng Yan(程艳), and Chen Xiang-Rong(陈向荣) Electronic structure and thermodynamic properties of LiBC under high pressure 2008 Chin. Phys. B 17 2639
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