物理学报2011，Vol.60Issue(10)：536-541,6.
金红石相VO2电子结构与光电性质的第一性原理研究
First principles study of the electronic structure and photoelectric properties of rutile vanadium dioxcide
摘要
Abstract
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.关键词
光电性质/电子结构/缀加平面波方法/VO2Key words
photoelectric properties/electronic structure/LAPW method/VO2分类
化学化工引用本文复制引用
苏锐,何捷,陈家胜,郭英杰..金红石相VO2电子结构与光电性质的第一性原理研究[J].物理学报,2011,60(10):536-541,6.基金项目
国家自然科学基金（批准号：10875083）资助的课题 （）
