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- W2357739487 abstract "Based on full potential linearized augmented plane wave(FP-LAPW) meth od,electronic structure and optical constants of photo-catalyst InVO4 are calcu lated.The calculated electronic structure results show that the top of valance b ands of InVO4 are hybridized by O-2p,V-3d and In-3d orbits,and the bottom of conduction bands are mixed with V-3d and In-5s orbits.The calculated optical c onstants show that the peak for adsorption curve at 4.2 eV comes from the trans ition of O-2p electrons in the top of valance band to the V-dz2 and V-dxy orb its in the bottom of conduction band;the energy scope 4.6～7.9 eV in the adsorp tion 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;a nd high energy trsnsion comes from the orbits in the deep level.The calculated r efraction coefficient indicates that InVO4 is anisotropic,dielectric constant an d energy-loss curves express that phonon has an important effect to catalytic p rocedure." @default.
- W2357739487 created "2016-06-24" @default.
- W2357739487 creator A5017690778 @default.
- W2357739487 date "2011-01-01" @default.
- W2357739487 modified "2023-09-28" @default.
- W2357739487 title "First-Principles Study on Electronic Structure and Optical Property of InVO_4" @default.
- W2357739487 hasPublicationYear "2011" @default.
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