中国物理B ›› 2008, Vol. 17 ›› Issue (7): 2639-2645.doi: 10.1088/1674-1056/17/7/048

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Electronic structure and thermodynamic properties of LiBC under high pressure

程艳1, 付志坚2, 艾琼3, 陈向荣4   

  1. (1)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; (4)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang
  • 收稿日期:2007-09-30 修回日期:2008-01-21 出版日期:2008-07-09 发布日期:2008-07-09
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10776022 and 10576020).

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)†   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2007-09-30 Revised:2008-01-21 Online:2008-07-09 Published:2008-07-09
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10776022 and 10576020).

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摘要： 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 $\Th _{\rm D}$, thermal expansion $\alpha $ and Gr\"{u}neisen parameter \textit{$\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.

关键词: thermodynamic properties, electronic structure, density functional theory, LiBC

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.

Key words: thermodynamic properties, electronic structure, density functional theory, LiBC

中图分类号:  (Other inorganic compounds)

  • 71.20.Ps
61.66.Fn (Inorganic compounds) 62.50.-p (High-pressure effects in solids and liquids) 65.40.Ba (Heat capacity) 65.40.De (Thermal expansion; thermomechanical effects) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)