loadingInVO_4电子结构和光学性质的第一性原理研究
孙家法;王玮
【期刊名称】《淮北师范大学学报（自然科学版）》 【年(卷),期】2011(032)004
【摘要】基于密度泛涵理论的全势线性缀加平面波（FP-LAPW）方法计算光催化材料InVO4的电子结构和光学常数.电子结构计算表明：InVO4价带顶由O-2 p、V-3 d和In-3 d轨道电子杂化构成,导带底则是V-3 d和In-5 s空轨道组成的杂化带.光学常数计算表明：光吸收强度曲线在4.2 eV处的突出峰源于价带顶的O-2 p电子向导带底V-dz2和V-dxy轨道的跃迁,4.6-7.9 eV范围内的吸收峰则对应于价带顶的O-2 p电子向导带底杂化带的跃迁;而高能区的光吸收是材料深能级电子跃迁的贡献.折射系数计算结果显示InVO4为各向异性材料;介电常数虚部和能量损失曲线则表明声子对光催化有重要影响.osed on full potential linearized augmented plane wave （FP-LAPW） method, electronic structure and optical constants of photo-catalyst InVO4 are calculated. The calculated electronic structure results show that the top of valance bands of InVO4 are hybridized by O-2p, V-3 d and In-3 d orbits, and the bottom of conduction bands are mixed with V-3 d and In-5 s orbits. The calculated optical constants show that the peak for adsorption curve at 4. 2 eV comes from the transition of O-2p electrons in the top of valance band to the V-dzz and V-dxy orbits in the bottom of conduction band; the energy scope 4.6 - 7.9 eV in the adsorption curve expresses that the transition of electron from the O-2p electrons