| ZnSe高压物性的第一性原理研究 |
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| 引用本文： | 王海燕,韩文君,李丹,李旭升.ZnSe高压物性的第一性原理研究[J].四川大学学报(自然科学版),2018,55(6):1239-1242. |
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| 作者姓名： | 王海燕 韩文君 李丹 李旭升 |
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| 作者单位： | 河南理工大学材料科学与工程学院,河南理工大学材料科学与工程学院,攀枝花学院材料工程学院,河南理工大学材料科学与工程学院 |
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| 摘 要： | 采用基于密度泛函理论的第一性原理方法,研究了ZnSe的三种结构岩盐结构(RS)、闪锌矿结构(ZB)及六方纤锌矿结构(WZ)的结构性质.通过等焓原理得到ZnSe从ZB结构转变为RS结构的相变压强约为15.5GPa,与实验值符合得比较好.计算出ZnSe在不同压强下ZB结构的弹性常数,通过准谐德拜模型得到不同温度下ZB结构的热膨胀系数与压强的关系等热力学性质.
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| 关 键 词： | ZnSe 高压 物理性质 第一性原理 |
| 收稿时间： | 2018/7/6 0:00:00 |
| 修稿时间： | 2018/7/21 0:00:00 |
First-principles study of high-pressure physical properties of ZnSe |
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| WANG Hai-Yan,HAN Wen-Jun,LI Dan and LI Xu-Sheng.First-principles study of high-pressure physical properties of ZnSe[J].Journal of Sichuan University (Natural Science Edition),2018,55(6):1239-1242. |
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| Authors: | WANG Hai-Yan HAN Wen-Jun LI Dan and LI Xu-Sheng |
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| Institution: | School of Materials Science and Engineering, Henan Polytechnic University,School of Materials Science and Engineering, Henan Polytechnic University,School of Materials Engineering, Panzhihua University,School of Materials Science and Engineering, Henan Polytechnic University |
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| Abstract: | Using the first-principles method based on density functional theory we study the structural properties of zinc-blende structure, rocksalt structure and hexagonal wurtzite structure of ZnSe. At the same time, according to the isoenthalpy principle, we have found the transition pressure from zinc-blende to rocksalt is about 15.5 GPa, which is in good agreement with the experimental result. The elastic constants of ZnSe with zinc-blende structure under different pressures are calculated. The relationship between the thermal expansion coefficient and the pressure at different temperatures are obtained based on the quasi-harmonic Debye model. |
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| Keywords: | ZnSe High pressure Physical properties First-principles |
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