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

Md. Atikur Rahman, Md. Zahidur Rahaman, Md. Abdur Razzaque Sarker

We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, el…