Ab-initio study of structural, elastic, electronic, optical and thermodynamic properties of MgV2O6

Abstract: We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of orthorhombic MgV2O6. The calculated lattice parameters are in good agreement with the available experimental data. The second-order elastic constants and the other relevant quantities such as the Youngs modulus, shear modulus, Poissons ratio, compressibility, anisotropy factor, sound velocity, and Debye temperature have been calculated. After analyzing 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 and the contribution predominantly comes from O-2s states.