基于第一性原理的KMgF_3晶体电子结构和光学性质研究

First-principle with regard to electronic structures and optical properties of perfect KMgF_3 single crystal

应用第一性原理研究了完整KMgF3晶体的态密度、介电函数、吸收光谱、复折射率和复数光电导谱.结果表明,介电函数虚部、吸收光谱、复折射率和复数光电导谱的峰值位置与KMgF3晶体的电子结构存在一一对应关系,它们都与KMgF3晶体的的电子结构有关.计算结果与实验结果相吻合.

The electronic structure, dielectric function, complex reflectivity index, complex conductivity and absorption spectra of the perfect K1MgF3 crystal were calculated by using CASTEP codes. The calculated results indicate that the imaginary parts of dielectric function, complex reflectivity index, complex conductivity and absorption spectra of the crystal are related to the electronic structures of the crystal. The calculated results are in good agreement with the experimental ones.