斜钨矿结构钨酸铅晶体电子结构和光学的偏振性质研究

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（PbWO4）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的偏振特性。分析了各个吸收光谱的峰值所对应的可能的电子跃迁以及钨酸铅晶体的偏振特性。钨酸铅晶体的光学性质的各向异性反映了钨酸铅晶体的品格结构的各向异性。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的光学性质之间存在明显的差异。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。

Study on the Electronic Structure and Optical Polarized Properties for the Perfect Raspite-Structured PbWO4 Crystal

In order to study the optical properties which are sensitive to the lattice structures for the PbWO_4(PWO) crystal,the electronic structure,dielectric function,complex refractive index and absorption spectra of the perfect scheelite- and raspite-structured PWO crystal have been calculated using linearized augmented plane wave+local obitals(LAPW+lo) method. The peaks of the absorption spectra corresponding to electronic transition and polarization of optical properties have been studied.The optical properties of PWO occur anisotropy.It may be caused by the anisotropy of lattice structure of PWO crystal.The differences of physical property between raspite-structured PWO and scheelite-structured PWO are remarkable.This indicates that the physical properties of PWO crystal are sensitive to the lattice structures.The calculated results provide a theoretical base for further studying the relationship between the optical properties and structures.