| Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis |
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| 作者姓名： | 崔红玲 张伟 程艳 陈向荣 |
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| 作者单位： | [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 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10576020. |
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| 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.
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| 关 键 词： | 热力学 砷化镐 纤锌矿 热学 |
| 收稿时间： | 2006-10-12 |
| 修稿时间： | 2006-10-12 |
Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis |
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| CUI Hong-Ling,ZHANG Wei,CHENG Yan,CHEN Xiang-Rong.Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis[J].Chinese Physics Letters,2007,24(3):814-817. |
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| Authors: | CUI Hong-Ling ZHANG Wei CHENG Yan CHEN Xiang-Rong |
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| Institution: | 1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 ;2 College of Physical Science and Technology, Sichuan University, Chengdu 610064; 3International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 |
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| Abstract: | |
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| Keywords: | 71 15 Mb 65 40 -b 71 20 Nr |
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