斜钨矿结构钨酸铅晶体电子结构和光学性质的模拟计算

Simulations on the electronic structure and optical properties for the perfect raspite-structured PbWO_4 crystal

利用完全势缀加平面波局域密度泛函近似,计算了完整的白钨矿结构和斜钨矿结构的钨酸铅晶体的电子结构,模拟计算了复数折射率、介电函数及吸收光谱。分析了各个吸收光谱的峰值所对应的可能的电子跃迁。计算结果表明:斜钨矿结构的钨酸铅晶体的光学性质与白钨矿结构的钨酸铅存在明显的差异,这说明钨酸铅晶体是一种结构敏感的晶体;计算结果为研究钨酸铅晶体的光学性质与晶体结构之间的关系提供理论基础。

The electronic structure, dielectric function, complex reflectivity index and absorption spectra of the perfect scheelite- and raspite-structured PWO crystal have been calculated using LAPW ＋ LO method. The peaks of the absorption spectra corresponding to electronic transition have been studied. The calculated results indicate that the differences of optical properties between raspite-and the scheelite-structured PWO are remarkable. It means the optical properties of the PbWO4 is sensitive to its structure. The calculated results provide a theoretical base for further studying the relationship between the optical properties and the structure.