Theoretical investigation on MgV₂O₆: ab-initio study

Abstract

DFT-based ab-initio calculations have been performed to study the mechanical, structural, electronic, optical and thermodynamic properties of Mg-based vanadium oxide MgV₂O₆. The evaluated unit cell parameters exhibit satisfactory agreement with the available experimental data. The second-order elastic constants and the other relevant quantities such as the shear modulus, Young’s modulus, Poisson’s ratio, compressibility, anisotropy factor, sound velocity and the Debye temperature have been calculated. After analysing the calculated elastic constants, it is shown that the compound under study is mechanically stable. The analysis of the electronic band structure shows that this compound reveals semiconducting nature with band gap 2.195 eV. Most of the contribution predominantly comes from O-2s states. Furthermore, in order to get deep insight into the optical transitions of MgV₂O₆, the refractive index, complex dielectric function, reflectivity, loss function, absorption coefficient and the photoconductivity are computed and discussed in details. Also we have computed the Debye temperature , using our calculated elastic constants data.

Keywords:

• Ab-initio calculations
• elastic properties
• electronic structure
• optical properties
• Debye temperature