| 高压下BaF_2相变及光学性质的第一性原理研究 |
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| 引用本文： | 朱春野,刘欢欢,刘艳辉.高压下BaF_2相变及光学性质的第一性原理研究[J].延边大学理工学报,2011,37(1):19-23. |
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| 作者姓名： | 朱春野 刘欢欢 刘艳辉 |
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| 作者单位： | 延边大学理学院,物理系,吉林,延吉,133002 |
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| 基金项目： | 国家自然科学基金资助项目，延边大学科研项目 |
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| 摘 要： | 基于第一性原理赝势方法研究了高压下BaF2的晶体结构,结果表明在高压下BaF2将发生相变,依次为常压立方相、正交相、六角相.电子结构的研究表明,对于立方相和正交相,带隙随着压强的增加而增加,高压六角相带隙随压强增加而减小,但3个高压相均呈现出非金属性.最后,讨论了高压下BaF2的光学性质.
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| 关 键 词： | 第一性原理研究 电子结构 光学性质 |
Phase Transition and Optical Properties of BaF2 under High Pressure: A Density Functional Theory Study |
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| ZHU Chun-ye,LIU Huan-huan,LIU Yan-hui.Phase Transition and Optical Properties of BaF2 under High Pressure: A Density Functional Theory Study[J].Journal of Yanbian University (Natural Science),2011,37(1):19-23. |
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| Authors: | ZHU Chun-ye LIU Huan-huan LIU Yan-hui |
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| Affiliation: | (Department of Physics,College of Sciences,Yanbian University,Yanji 133002,China) |
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| Abstract: | First-principles calculations were performed on BaF2 using the generalized gradient approximation pseudopotential method.Our results demonstrate that the sequence of the pressure-induced phase transition of BaF2 is the cubic phase（Fm3m）,the orthorhombic phase（Pnma）,and the hexagonal structure（P63/mmc）.The energy band gap increases with pressure in the cubic and orthorhombic phases,but decreases in the hexagonal phase.We also discuss on the optical properties for the high pressure phases. |
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| Keywords: | first-principles electronic properties optical properties |
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