Electronic structure and thermodynamic properties of LiBC under high pressure |
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Authors: | Ai Qiong Fu Zhi-Jian Cheng Yan and Chen Xiang-Rong |
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Institution: | [1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; [2]College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; [3]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
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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 $\Th _{\rm
D}$, 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. |
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Keywords: | thermodynamic properties electronic structure density functional theory LiBC |
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