采用原子簇嵌入模式的电荷自洽离散变分法(SCC-DV-Xα-ECM)对单斜型VO2的电子结构和光电性质进行了计算。计算结果表明,单斜型VO2带隙宽度为0.4411 eV,费米能级在带隙中间以上0.00365 eV靠近导带处,和实验数据符合得很好。单斜型VO2的总能(-568.18 eV)比金红石型VO2(-470.33 eV)小,说明外加能量如升高温度会使单斜型VO2相变至金红石型VO2。吸收系数在低频率段和实验情形符合得很好,光电导率在2.5-13.5 eV的变化趋势和其他的理论分析是一致的。

Electronic structure and photoelectrical properties of monoclinic VO2 are studied with self consistent of charge-discrite variation-embedded cluster model (SCC-DV-Xα-ECM) method. The results show that the energy gap is 0.4411 eV and Fermi energy level is 0.00365 eV above the center of energy gap and is close with conduction band,as accords with the experimental data very well. The total energy of monoclinic VO2 (-568.18 eV) is lower than the one of rutile VO2 (-470.33 eV),so it can undergo a transition into the later with external energy such as increasing temperature. Absorption coefficient accords with the experimental data in the low frequencies and conductance is consistent with other theoretical analysis in 2.5-13.5 eV.