Theoretical Study of Electronic Structure and Optical Properties of Ni_3V_2O_8 AITranslate

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Chinese Library Classification Number:O481[理学—固体物理]

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The energy band structure,density of electronic states and optical properties of Ni3V2O8 were calculated by using first-principle plane-wave ultra-soft pseudo-potential method based on density functional theory with generalized gradient approximation.The results show that Ni3V2O8 has indirect band gap with a width of 1.0eV,and its electrons near Fermi energy level have weak mobility.The energy bands near Fermi level are formed with Ni d、Vdand Oporbits,and there is a strong hybridization interaction among the three orbits.When the incident photons have 2.16 eV energy,the electrons transit from Ni dorbit within the top valance bands to Oporbit within the bottom conduction bands.When the incident photons have 3.14 eV energy,the electrons transit from Vdorbit within the middle valance bands to Oporbit within the middle conduction bands.The strongest absorption peak appears at 7.26 eV in the absorption spectrum of Ni3V2O8 with an optical band gap of 3.47 eV.