| 磷化铟从闪锌矿结构到氯化钠结构的相变 |
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| 引用本文： | 刘丰奎,朱俊,刘勇,杨维清,肖星宏.磷化铟从闪锌矿结构到氯化钠结构的相变[J].四川大学学报(自然科学版),2007,44(3):591-595. |
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| 作者姓名： | 刘丰奎 朱俊 刘勇 杨维清 肖星宏 |
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| 作者单位： | 1. 四川大学物理科学与技术学院,成都,610065
2. 四川大学原子与分子物理研究所,成都,610065 |
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| 摘 要： | 用两种方法研究了InP从闪锌矿结构到氯化钠结构的相变，第一种是基于等焓的方法，另外一种是根据柯西平衡判据.利用从头算平面波赝势密度泛函理论研究了InP在一系列高压下的电子结构和弹性常数，同时根据等焓条件发现InP从闪锌矿结构到氯化钠结构的相变压强是12.1 GPa，与根据柯西平衡判据得到的结果一致，从而说明用这两种方法来研究晶体的结构相变是可行的.
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| 关 键 词： | 半导体 从头算 相变 弹性常数 |
| 文章编号： | 0490-6756（2007）03-0591-05 |
| 收稿时间： | 1/5/2006 12:00:00 AM |
| 修稿时间： | 2006-01-05 |
Structural phase transition of InP between zinc-blende and rocksalt structures |
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| LIU Feng-kui,ZHU Jun,LIU Yong,YANG Wei-qing and XIAO Xing-hong.Structural phase transition of InP between zinc-blende and rocksalt structures[J].Journal of Sichuan University (Natural Science Edition),2007,44(3):591-595. |
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| Authors: | LIU Feng-kui ZHU Jun LIU Yong YANG Wei-qing and XIAO Xing-hong |
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| Institution: | College of Physical Science and Technology,Sichuan University,College of Physical Science and Technology,Sichuan University,College of Physical Science and Technology,Sichuan University,Institute of Atomic and Molecular Physics,Sichuan University,Institute of Atomic and Molecular Physics,Sichuan University |
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| Abstract: | Two methods were employed to investigate the phase transition of InP from the zincblende(ZB) to the rocksalt(RS) structure.The first is based on the equality of the enthalpies,the second on the violation of the Cauchy equilibrium conditions.The electronic structure and elastic constants of high pressure is studied by ab initio plane-wave pseudopotential density functional theory method.It is found that the transition pressure from the ZB structure to the RS structure is 12.1 GPa from equal enthalpies,well content with the Cauchy equilibrium conditions. |
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| Keywords: | semiconductors ab initio calculations phase transitions elastic properties |
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