PbMoO4晶体光学性质的第一性原理研究

材料导报, 2010, 24(z1): 237-239.

PbMoO4晶体光学性质的第一性原理研究

郭志成 ^1, , 董会宁 ^2, , 邓博 ^3, , 李登峰 ^4,

1.重庆邮电大学数理学院应用物理研究所,重庆,400065

2.重庆邮电大学数理学院应用物理研究所,重庆,400065

3.重庆邮电大学数理学院应用物理研究所,重庆,400065

4.重庆邮电大学数理学院应用物理研究所,重庆,400065

基金项目: 重庆市科委与教委基金(2007BB4385;KJ090503) 重庆邮电大学博士启动基金(A2008-64) 国家自然科学基金(10175042)

关键词：密度泛函理论 , PbMoO4 , 电子结构 , 光学性质

First-principle Study of the Optical Properties for the PbMoO4 Crystal

基于密度泛函理论(DFT)的广叉梯度近似(GGA)下的平面渡超软赝势法,计算了PbMoO4晶体的电子结构和光学性质.结果表明,介电函数的虚部与光电导的实部、复数折射率、光吸收谱的峰值位置有着一一对应的关系,并且可以从电子态密度图中的价带和导带间的电子跃迁得到合理解释.

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PbMoO4晶体光学性质的第一性原理研究

First-principle Study of the Optical Properties for the PbMoO4 Crystal

参考文献