高压下钡的硫化物的结构相变和光学性质研究

郝爱民 杨晓翠 赵玉伟 刘鑫 宋爱君 张卫国 辛伟

郝爱民, 杨晓翠, 赵玉伟, 刘鑫, 宋爱君, 张卫国, 辛伟. 高压下钡的硫化物的结构相变和光学性质研究[J]. 高压物理学报, 2010, 24(2): 113-119 . doi: 10.11858/gywlxb.2010.02.006
引用本文: 郝爱民, 杨晓翠, 赵玉伟, 刘鑫, 宋爱君, 张卫国, 辛伟. 高压下钡的硫化物的结构相变和光学性质研究[J]. 高压物理学报, 2010, 24(2): 113-119 . doi: 10.11858/gywlxb.2010.02.006
HAO Ai-Min, YANG Xiao-Cui, ZHAO Yu-Wei, LIU Xin, SONG Ai-Jun, ZHANG Wei-Guo, XIN Wei. Structural Stabilities and Optical Properties of BaX (X=S, Se and Te) under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010, 24(2): 113-119 . doi: 10.11858/gywlxb.2010.02.006
Citation: HAO Ai-Min, YANG Xiao-Cui, ZHAO Yu-Wei, LIU Xin, SONG Ai-Jun, ZHANG Wei-Guo, XIN Wei. Structural Stabilities and Optical Properties of BaX (X=S, Se and Te) under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010, 24(2): 113-119 . doi: 10.11858/gywlxb.2010.02.006

高压下钡的硫化物的结构相变和光学性质研究

doi: 10.11858/gywlxb.2010.02.006
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    通讯作者:

    郝爱民

Structural Stabilities and Optical Properties of BaX (X=S, Se and Te) under High Pressure

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    Corresponding author: HAO Ai-Min
  • 摘要: 利用基于密度泛函的第一性原理,计算了高压下钡的硫化物(BaS、BaSe和BaTe)的结构相变和光学性质。计算结果表明,这些化合物的压致结构相变是从NaCl型结构转变为CsCl型结构;对于结构转变压力和金属化转变压力,BaS为8.57 GPa和45.4 GPa,BaSe为7.44 GPa和36.5 GPa,BaTe则分别为5.67 GPa和16.7 GPa。光学性质计算结果显示:随着压力的增加,静态介电常数0不断增加,介电常数虚部2的峰值向高能方向移动(蓝移)。

     

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出版历程
  • 收稿日期:  2009-04-10
  • 修回日期:  2009-08-17
  • 发布日期:  2010-04-15

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