First principles investigation of structural, electronic and optical properties of NiV2O6

Abstract

First-principles investigation of the structural, electronic, and optical properties of nickel vanadium oxide, NiV2O6 has been carried out by the plane-wave pseudopotential technique based on density functional theory (DFT) with generalized gradient approximation (GGA). The optimized lattice constants, the electronic band structure, total and partial densities of states and finally the optical properties such as dielectric function, refractive index, reflectivity, absorption coefficient, loss function and the photoconductivity of NiV2O6 have been calculated and discussed in details. The calculated lattice parameters are in good agreement with the previous experimental values. The band structure analysis reveals that the compound under study is a direct band gap semiconductor with band gap 0.172 eV and the contribution of Ni-3d states is predominant near the Fermi level. The analysis of optical functions reveals that the compound under study is a good dielectric material and the large reflectivity in the low energy region might be useful in good candidate material to avoid solar heating.