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.
Based 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 in the top of valance band to the mixed orbits in the bottom of conduction band; and high energy trsnsion comes from the orbits in the deep level. The calculated refraction coefficient indicates that InVO4 is anisotropic, dielectric constant and energy-loss curves express that phonon has an important effect to catalytic procedure.
出处
《淮北师范大学学报（自然科学版）》
CAS
2011年第4期22-27,共6页
Journal of Huaibei Normal University：Natural Sciences
基金
国家自然基金青年基金资助项目(11104100)
淮北师范大学青年科研基金资助项目(700429)
关键词
第一性原理
电子能带结构
光学常数
first-principle
electronic band structure
optical constant
