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Here we have used the density functional theory (DFT) with the GGA-PBEapproximation to investigate the structural, mechanical, electronic, hardness,thermal, superconductivity and optoelectronic properties under pressure formonoclinic (P21/m) and orthorhombic (Pmn21) structures of MgVH6. We havestudied optical properties of P21/m phase at 0 GPa and Pmn21 phase at 100 GPaonly (considering phase stability). Both of the phases of MgVH6 arethermodynamically stable. P21/m phase is mechanically stable but Pmn21 ismechanically unstable in our calculations for the pressures considered.Monoclinic (P21/m) is ductile in nature, on the other hand, orthorhombic(Pmn21) is brittle in nature at 100 GPa and becomes ductile for pressures inthe range from 125 GPa to 200 GPa. Hardness calculations indicate superhardcharacter of orthorhombic (Pmn21) structure at 100 GPa. The melting temperatureof orthorhombic crystal is very high. This also agrees with the bulk modulus,Debye temperature, and hardness calculations. We have calculated theoreticallythe superconducting transition temperature Tc at different pressures only forthe orthorhombic (Pmn21) structure following a previous study. The estimatedvalues of transition temperatures are within 104.7 K to 26.1 K in the pressurerange from 100 GPa to 200 GPa. MgVH6, in both the structures, are elasticallyand optically anisotropic.

Ab-initio insights into the pressure dependent physical properties and possible high-Tc superconductivity in monoclinic and orthorhombic MgVH6