| BeS弹性常数和ZB结构相变的第一原理计算 |
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| 引用本文： | 涂东荣,朱俊,肖星宏,郭强.BeS弹性常数和ZB结构相变的第一原理计算[J].四川大学学报(自然科学版),2008,45(2):371-374. |
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| 作者姓名： | 涂东荣 朱俊 肖星宏 郭强 |
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| 作者单位： | 1. 四川大学原子与分子物理研究所,成都,610064
2. 四川大学物理科学与技术学院,成都,610065 |
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| 摘 要： | 在密度泛函理论的局域密度近似下,利用CASTEP程序研究了BeS从闪锌矿结构到NiAs结构的相变.通过焓相等得到相变压强为53.3 GPa,与通过高压下弹性常数值判断的结果相符.
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| 关 键 词： | 局域密度近似 弹性常数 相变 BeS |
| 文章编号： | 0490-6756(2008)02-0371-04 |
| 修稿时间： | 2007年10月17 |
First-principle study of elastic properties and structural phase transition of BeS |
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| TU Dong-Rong,ZHU Jun,XIAO Xing-Hong,GUO Qiang.First-principle study of elastic properties and structural phase transition of BeS[J].Journal of Sichuan University (Natural Science Edition),2008,45(2):371-374. |
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| Authors: | TU Dong-Rong ZHU Jun XIAO Xing-Hong GUO Qiang |
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| Institution: | Institute of Atomic and Molecular Physics, Sichuan University;School of Physical Science and Technology, Sichuan University;Institute of Atomic and Molecular Physics, Sichuan University;School of Physical Science and Technology, Sichuan University |
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| Abstract: | Using the CASTEP computer code, total energy calculation in the local density approximation of density functional theory has been used to investigate the phase transition of BeS from the zincblende structure(ZB) to the NiAs structure. From equal enthalpies, we find the transition pressure is 53.3 GPa, which is consistent with the result from high pressure elastic constants. |
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| Keywords: | local density approximation elastic constant phase |
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