First principles study of the electronic structure and photoelectric properties of rutile vanadium dioxcide
金红石相VO2电子结构与光电性质的第一性原理研究

The electronic structure and the photoelectric properties of rutile based VO2 are investigated using the FP-LAPW method which is combined with the DFT+U method. The calculated density of statas (DOS) shows that the DFT+U method can describe the conductive band properly. The V-O bonding in VO2 is induced mainly through the strong hybridization of V3d orbital and O2p orbital. The calculated plasma frequency is 3.44 eV when the applied light field is perpendicular to the c axis and 2.74 eV when the applied light field is along the c axis. The optical conductivity spectrum shows a Drude-like peak is between 0 eV and 1 eV while in upper area the interband contribution is more important. Finally, the reflection spectrum and the election energy loss spectrum (EELS) are calculated and analyzed.