Structural and Thermodynamic Properties of Wurtzitic Boron Nitride from First-Principle Calculations

被引:0
作者
YU BaiRu ZENG ZhaoYi GUO HuaZhong and CHEN XiangRong College of Physical Science and TechnologySichuan UniversityChengdu China International Centre for Materials Physicsthe Chinese Academy of SciencesShenyang China [1 ,1 ,1 ,1 ,2 ,1 ,610064 ,2 ,110016 ]
机构
关键词
density functional theory; thermodynamic properties; w-BN;
D O I
暂无
中图分类号
O414.1 [热力学];
学科分类号
080701 ;
摘要
<正> Using ab initio plane-wave pseudopotential density functional theory method,we have studied the structuraland thermodynamic properties of the wurtzite boron nitride (w-BN).Through the quasi-harmonic Debye model,in whichthe phononic effects are considered,the dependencies of the normalized lattice parameters a/a_o and c/c_o,the axial ratioc/a,and the normalized primitive cell volume V/V0 on pressure P and temperature T are investigated.Furthermore,the Debye temperature Θ,the variation of thermal expansion α,as well as the heat capacity Cv as functions of P andT are studied systematically.
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页码:925 / 929
页数:5
相关论文
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[1]  
T. Tohei,A. Kuwabara,F. Oba,and I. Tanaka. Phys. Rev. B . 2006