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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.

In this paper, computations based on generalized gradient approximations were carried out to investigate the structural, electronic and thermo-elastic properties of LaTiO3 within the frame work of Density Functional Theory. In structural properties, the ground state structural parameters have been found to be in good agreement with those cited in recent literature. For electronic properties, in-depth analysis of quantum degenerate electronic states of LaTiO3 have been explained on the grounds of Projected Density of States. Elastic properties corresponds to anisotropy, elastic moduli’s, phase stability, elastic wave velocities, thermal stability and Debye temperature were calculated and elaborated that has not yet been found in literature. In this observation, LaTiO3 exhibited ductile nature and physically stable indirect bandgap semiconductor behavior with quasi metallic nature near Fermi level due to La-Ti degenerate states. Moreover, longitudinal mode of vibration is observed to be maximum along [100] direction than transverse mode of vibration. A plausible reason of superconductivity may arise in LaTiO3 below Debye temperature.