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Electronic structure and thermodynamic properties of LiBC under high pressure

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
时间：0
分类：O551[理学—热学与物质分子运动论;理学—物理]
作者机构：[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
相关基金：Project supported by the National Natural Science Foundation of China （Grant Nos 10776022 and 10576020）.

作者：艾琼[1,2], 付志坚[1], 程艳[2], 陈向荣[1,2,3]

关键词：热力学, 电子构造, 密度功能理论, 高压状态, thermodynamic properties, electronic structure, density functional theory, LiBC

中文摘要：

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 Θ D ,thermal expansion α and Gru¨neisen parameter γ) 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.

英文摘要：

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/ao and c/co, the ratio e/a, the normalized primitive volume V/Vo on pressure are given. The thermodynamic quantity （including the heat capacity Cv, Debye temperature 6~D, thermal expansion a and Grfineisen parameter -y） 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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期刊信息

《中国物理B：英文版》
中国科技核心期刊

主管单位:中国科学院
主办单位:中国物理学会和中国科学院物理研究所
主编：欧阳钟灿
地址：北京中关村中国科学院物理研究所内
邮编：100080
邮箱：
电话：010-82649026 82649519

国际标准刊号：ISSN：1674-1056
国内统一刊号：ISSN：11-5639/O4
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被引量:406