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

TL;DR

This study uses ab-initio calculations to comprehensively analyze the structural, elastic, electronic, optical, and thermodynamic properties of orthorhombic MgV2O6, confirming its stability and semiconducting nature with a 2.195 eV band gap.

Contribution

It provides detailed first-principles insights into MgV2O6's properties, including elastic constants and electronic structure, aligning well with experimental data.

Findings

MgV2O6 is mechanically stable.

The compound exhibits semiconducting behavior with a 2.195 eV band gap.

Calculated properties agree with experimental measurements.

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.