中文摘要：

采用原子簇嵌入模式的电荷自洽离散变分法（SCC-DV-Xα-ECM），对金红石型二氧化钒（VO2）的电子结构、介电常数、吸收系数、折射率、电导率等光电性质进行计算．得到O的2p能态与V的3d能态杂化形成一个宽带，费米能级在此带内上部．在费米能级下的能级上都占据有电子，此带中有大量电子都可参与导电，因此金红石型Vq呈现金属性质．介电常数虚部随入射光频率的变化，反映了在0．8eV能量附近，电子激发以带内跃迁为主，在5—7ev能量范围，电子激发以带间跃迁为主．折射率和消光系数与已报道的实验结果符合得比较好．并将所得结果与CASTEP软件计算结果对比及分析讨论．

英文摘要：

Electronic structure and photoelectrical properties of VO2, such as dielectric constant, absorption constant, refractive index, and conductance are studied with SCC-DV-Xa-ECM method. A broad band, in the upper part of which Fermi energy level is located, is formed by combination of 2p energy band of O and 3d energy band of V. VO2 exhibits metal characteristics. The peak around 0.8 eV is dominated by electronic intraband transition and the peak between 5 - 7 eV is mainly dominated by electronic band-to-band transition. The refractive index and extinction coefficients calculated consist with experimental results.