钨酸铅PbWO_4的电子结构和光学性质的第一性原理计算

Study in First-Principles on the Electronic Structure and Optical Properties of the Lead Tungstate PbWO_4

采用线性缀加平面波加局域轨道方法(FPLAPW+lo)研究了钨酸铅的电子结构和线性光学特性.计算的晶格常数和文献报道结果取得了很好的一致.解释了介电函数虚部主要峰的形成原因,同时计算和研究了PbWO4的介电函数实部1ε(ω)、反射系数R(ω)、能量损失系数L(ω)、折射系数n(ω)和湮灭系数K(ω).

Full-Potential Linearized Augmented Plane Wave plus local orbital method（FPLAPW ＋lo） calculations were performed for the lead tungstate PbWO4 in order to investigate the electronic structure and optical properties.Our calculated lattice parameters are in good agreement with those previously reported in the literature.Furthermore,the different origin of the mean peaks of imaginary part of dielectric function of PbWO4 has been discussed.The real part of dielectric function ε1（ω）1,the reflectivity R（ω）1,electron energy loss coefficient L（ω）1,refractive index n（ω）1,and extinction coefficient K（ω）1 of PbWO4 are studied.