本文使用基于量子力学第一性原理的CASTEP程序包,计算了单斜结构和金红石结构的二氧化钒(VO2)的电子结构、介电常数、吸收系数、折射率等光学性质。介电函数的虚部、吸收光谱、折射率等它们的峰值位置存在一一对应关系,这表明了它们之间存在着内在的联系,它们都与电子从价带到导带的跃迁吸收有关,这为从物理本质上理解二氧化钒的光学性质提供了重要的依据。计算结果与实验结果符合得很好。

The electronic structure, dielectric function, absorption spectra and complex refractivity index of VO2 with rutile and monoclinic structure have been calculated using density functional theory code CASTEP. Local Density Approximation(LDA) are chosen for the theoretical basis of density function. The results have been discussed in detail.The peaks of the absorption spectra corresponding with which electronic transition have been studied. The calculated results provide the good basis for deeply understanding the optical properties of the VO2.The calculated results are good agreement with the experimental results.