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利用完全势缀加平面波局域密度泛函近似,计算了含铅空位的PbWO4(PWO)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.比较含铅空位的PWO晶体与完整的PWO晶体的吸收光谱及其偏振特性,得到与铅空位相关的吸收光谱及其偏振特性,计算结果与实验结果基本相符.计算得到的含铅空位的PWO晶体的光学偏振特性反映了PWO晶体的结构对称性.计算结果表明PWO晶体中350,420,550和680nm的吸收带的出现与PWO晶体中铅空位的存在直接相关.
The electron structure of PbWO4 (PWO) crystal containing lead vacancies was calculated by using full potential plus plane wave density functional approximation. The polarization characteristics of complex refractive index, dielectric function and absorption spectrum were simulated. PWO crystals and intact PWO crystals, the absorption spectra and their polarization characteristics related to lead vacancies are obtained, and the calculated results are in good agreement with the experimental results.The optical polarization properties of PWO crystals with lead vacancy are reflected The structural symmetry of PWO crystal was calculated.The results show that the absorption bands of 350, 420, 550 and 680 nm in PWO crystal are directly related to the existence of lead vacancy in PWO crystal.