Calculation of electronic structure and photoelectric properties of rutile VO2

The electronic structure and photoelectric properties of VO₂, such as dielectric constant, absorption constant, refractive index, and conductance were calculated by using the method of SCC-DV-X-ECM. A broad band on top of which located the fermi energy level was formed by the combination of the 2p energy band of O and 3d energy band of V. The energy levels under the Fermi Energy Level were occupied by electrons, most of which made contribution to the ability of conduction. Therefore, the VO₂ showed metal features. There were two peaks in the figure of the imaginary part of dielectric constant versus the frequency of incident light: The peak around 0.8 eV was mainly stimulated by electronic intraband transition, while the peak between 4-7 eV was mainly stimulated by electronic band-to-band transition. The calculated results of refractive index and extinction coefficient consist with the experiment results.