High pressure and high temperature investigation of metallic perovskite SnTaO3.

High pressure electronic, elastic, mechanical, and thermodynamic properties of cubic perovskite SnTaO3 have been explored with density function theory (DFT), and the quasi-harmonic Debye model has been applied for the incorporation of high temperature. The experimental lattice constant has been used for the optimization of structure. The optimization results present the paramagnetic (PM) nature of the compound. The spin dependent electronic band structures at ambient conditions and under high pressure present the metallic nature with complete uniformity for the majority and minority spin states. The mechanical properties, such as Young's modulus and bulk modulus, have been calculated and suggest an increase in stiffness and hardness of the material under the application of pressure. The thermodynamic properties, such as specific heat and Grüneisen parameter, have been predicted in the temperature range of 0 to 1000 K and pressure range of 0 to 60 Gpa.