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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晶格结构的各向异性。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。
The electron structure of intact scheelite structure and PbWO4 crystal was calculated by the complete potential solution plus plane wave density functional approximation. The complex refractive index, dielectric function and absorption Polarization properties of the spectrum. The possible electronic transitions corresponding to the peaks of the respective absorption spectra and the polarization characteristics of lead tungstate crystals were analyzed. The anisotropy of the optical properties of lead tungstate crystals reflects the crystal lattice anisotropy of lead tungstate crystals. The calculated results show that there is a significant difference between the optical properties of the lead tungstate crystals and the optical properties of scheelite lead tungstate. This indicates that lead tungstate crystal is a crystal structure sensitive to crystal structure. The calculated results provide the theoretical basis for the study of the relationship between optical properties and crystal structure of lead tungstate crystal.