| First-principles calculations for transition phase and thermodynamic properties of GaAs |
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| 作者姓名： | 逯来玉 陈向荣 于白茹 芶清泉 |
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| 作者单位： | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No 10576020) and by the SRF for ROCS of SEM of China (Grant No 2004176-6-4). |
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| 摘 要： | The transition phase of GaAs from the zincblende （ZB） structure to the rocksalt （RS） structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3 GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V0 on the pressure P, the Debye temperature Θ and specific heat Cv on the pressure P, as well as the specific heat CV on the temperature T are also obtained successfully.
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| 关 键 词： | 第一原理计算 转换相 热力学特性 GaAs 半导体物理 |
| 收稿时间： | 9/9/2005 12:00:00 AM |
| 修稿时间： | 2005-09-092006-01-13 |
First-principles calculations for transition phase and thermodynamic properties of GaAs |
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| Lu Lai-Yu,Chen Xiang-Rong,Yu Bai-Ru and Gou Qing-Quan.First-principles calculations for transition phase and thermodynamic properties of GaAs[J].Chinese Physics B,2006,15(4):802-806. |
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| Authors: | Lu Lai-Yu Chen Xiang-Rong Yu Bai-Ru and Gou Qing-Quan |
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| Institution: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
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| Abstract: | The transition phase of GaAs from the zincblende (ZB)
structure to the rocksalt (RS) structure is investigated by ab initio plane-wave
pseudopotential density functional theory method, and the thermodynamic
properties of the ZB and RS structures are obtained through the
quasi-harmonic Debye model. It is found that the transition from the ZB
structure to the RS structure occurs at the pressure of about 16.3\,GPa,
this fact is well consistent with the experimental data and other theoretical results. The
dependences of the relative volume V/V0 on the pressure P, the Debye
temperature \Th and specific heat CV on the pressure P, as well as
the specific heat CV on the temperature T are also obtained
successfully. |
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| Keywords: | transition phase thermodynamic properties GaAs |
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