| 高压下BeSe和BeTe相变和热力学性质的第一性原理计算 |
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| 引用本文： | 瞿建英,朱俊,涂东荣,陈芳.高压下BeSe和BeTe相变和热力学性质的第一性原理计算[J].四川大学学报(自然科学版),2009,46(5):1387-1390. |
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| 作者姓名： | 瞿建英 朱俊 涂东荣 陈芳 |
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| 作者单位： | 1. 四川大学物理与科学技术学院,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： | 用从头算平面赝势密度泛函理论计算了BeSe 和BeTe从闪锌矿结构(B3)到NiAs(B8)结构的相变压强, 所得的结果与其他理论值和实验值相吻合; 通过准谐德拜模型研究了两种结构下的德拜温度和热容随压强以及温度的变化关系.
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| 关 键 词： | 相变 热力学性质 BeSe和BeTe |
Phase transition and thermodynamic properties of BeSe and BeTe under pressure from first-principles calculation |
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| QU Jian-Ying,ZHU Jun,TU Dong-Rong and Cheng Fang.Phase transition and thermodynamic properties of BeSe and BeTe under pressure from first-principles calculation[J].Journal of Sichuan University (Natural Science Edition),2009,46(5):1387-1390. |
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| Authors: | QU Jian-Ying ZHU Jun TU Dong-Rong and Cheng Fang |
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| Institution: | 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: | The ab initio plane wave pseudopotential density function theory method is employed to calculate the phase transitions of BeSe and BeTe from zinc-blende(B3) to NiAs(B8) structures. The obtained results are consistent with the experimental and other calculated values. Through the quasi-harmonic Debye model, the relationships of the Debye temperatureΘand the specific heat Cv on the applied pressure P and tempereture T in two structures are investigated successfully. |
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| Keywords: | Phase transition Thermodynamic properties BeSe and BeTe |
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