Quantum density functional theory studies of structural, elastic, and opto-electronic properties of ZMoO3 (Z = Ba and Sr) under pressure

Abstract

In continuation of our recent report on molybdates [Appl. Phys. A 124, 44 (2018)], the structural, electronic, elastic, and optical properties of ZMoO3 (Z = Ba and Sr) molybdates are investigated under pressure (10 GPa–50 GPa) comprehensively by deploying the density functional theory. Our investigations show that the studied compounds exhibit stable cubic phase with metallic attributes. The thermodynamic parameters such as enthalpy of formation, Debye, and melting temperatures of the compounds are observed to increase with pressure. While the Grüninsen parameter and the coefficient of super-plastic deformation decrease as the pressure increases. Mechanical properties elucidate an increase in measured values of hardness, bulk, shear, and youngʼs moduli with pressure. Our results suggest that the studied compounds are useful in high pressure optoelectronic devices. The optical properties of BaMoO3 (BMO) and SrMoO3 (SMO) are computed for the radiation of up to 35 eV. The present compounds show beneficial optical applications in the anti-reflection coating, lenses, and the high avoiding solar heating applications in the variant applied pressure.