Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis  

作　　者：崔红玲 张伟 程艳 陈向荣 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 [2]College of Physical Science and Technology, Sichuan University, Chengdu 610064 [3]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016

出　　处：《Chinese Physics Letters》2007年第3期814-817,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 10576020.

摘　　要：A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation （GGA） is performed to calculate the lattice parameters, the bulk modulus Bo and its pressure derivative B^o of the hexagonal wurtzite GaAs （w-GaAs） by the Cambridge serial total energy package （CASTEP）. Our calculations show that the most stable structure of the w-GaAs corresponds to the axial ratio c/α = 1.651 and the internal parameter u = 0.374, consistent with other theoretical results. Also, the thermodynamic properties of the w-GaAs are investigated from the quasi-harmonic Debye model. The dependences of the normalized lattice parameters α/α0, c/c0, the axial ratio c/α, the normalized volume V/V0, the heat capacity Cv and the thermal expansion α on pressure P and temperature T are also obtained successfully.A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation （GGA） is performed to calculate the lattice parameters, the bulk modulus Bo and its pressure derivative B^o of the hexagonal wurtzite GaAs （w-GaAs） by the Cambridge serial total energy package （CASTEP）. Our calculations show that the most stable structure of the w-GaAs corresponds to the axial ratio c/α = 1.651 and the internal parameter u = 0.374, consistent with other theoretical results. Also, the thermodynamic properties of the w-GaAs are investigated from the quasi-harmonic Debye model. The dependences of the normalized lattice parameters α/α0, c/c0, the axial ratio c/α, the normalized volume V/V0, the heat capacity Cv and the thermal expansion α on pressure P and temperature T are also obtained successfully.

关 键 词：ELASTIC-CONSTANTS PHASE-STABILITY SEMICONDUCTORS GAAS MGB2 

分 类 号：O55[理学—热学与物质分子运动论]