金红石型二氧化钒的电子结构及光电性质的计算

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VO₂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0.8 eV能量附近,电子激发以带内跃迁为主,在5~7 eV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.

Electronic Structure and Photoelectric Properties of Rutile VO2

Electronic structure and photoelectrical properties of VO₂, such as dielectric constant, absorption constant, refractive index, and conductance are studied with SCC-DV-Xα-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.