中文摘要：

基于密度泛函理论（DFT）的广义梯度近似（GGA）下的平面波超软赝势法，计算了PbMoO4晶体的电子结构和光学性质。结果表明，介电函数的虚部与光电导的实部、复数折射率、光吸收谱的峰值位置有着一一对应的关系，并且可以从电子态密度图中的价带和导带间的电子跃迁得到合理解释。

英文摘要：

Electronic structures and optical properties are investigated using ultrasoft pseudopotentials of generalized gradient approximations（GGA） based on the density function theory（DFT）. The results indicate that the peak of imaginary part of dielectric function corresponds with that of real part of conductivity, complex refractivity, and absorption spectra. In addition, the reasonable explanation is presented from the electron transition between the valence band and the conduction band in the density of states.