| First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride |
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| 引用本文： | 蔡影祥,徐瑞.First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride[J].中国物理快报,2010,27(9):175-178. |
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| 作者姓名： | 蔡影祥 徐瑞 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10904058. |
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| 摘 要： | A new transition path （γ angle deformation path） is put forward and used to characterize the wurtzite-rocksalt transition in AlN. The enthalpy surface and the contour plot of enthalpy difference at equilibrium pressure are obtained by first-principles pseudopotential method within the generalized gradient approximation. The phase transition is needed to overcome two barriers and a metaphase arises between them. The total barrier height is 0.26eV. The pressure region of the phase transition is estimated to be 13.9-23.5 GPa, in which the experimental result is well located. Along the least barrier path, the changes of density of states and the fields of charge density difference are investigated. The similarities and differences between γ angle deformation path and the orthorhombic deformation path are analyzed.
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| 关 键 词： | 第一原理赝势法 变形路径 相变压力 氮化铝 岩盐矿 纤锌矿 广义梯度近似 等值线图 |
| 收稿时间： | 2010-3-11 |
First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride |
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| CAI Ying-Xiang,XU Rui.First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride[J].Chinese Physics Letters,2010,27(9):175-178. |
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| Authors: | CAI Ying-Xiang XU Rui |
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| Institution: | [1]Department of Physics, Nanchang University, Nanehang 330031 [2]State Key Laboratory of Metastable Mater-ials Science and Technolo-gy, Yanshan University, Qinhuangdao 066004 |
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