Understanding the structural, electro-magnetic, mechanical, thermal and transport properties of Strontium based perovskite (SrPrO3)

Abstract

With the help of density functional theory, we have explored the structural, electro-magnetic, mechanical, thermal and transport properties of SrPrO3 perovskite. The optimization of energy reveals that the alloy is stable in ferromagnetic phase. The electronic and magnetic properties were calculated by generalized gradient approximation (GGA), Hubbard approximation (GGA + U) and Tran–Blaha modified Becke–Johnson (GGA+mBJ) potentials methods. The electronic structure depicts the half-metallic nature for the material in both the GGA and GGA+U approximations. The semiconducting nature is revealed by mBJ approximation. The elastic parameters reveal the ductile nature of the material. The response towards temperature and pressure of the different thermal parameters have also been evaluated with the help of quasi-harmonic Debye model. The thermoelectric potency of the material is measured in terms of Seebeck coefficient (S), electrical conductivity (σ/τ), thermal conductivity (κ), power factor and figure of merit (ZT). On the whole, these properties pose the possible applications of this material towards solid state device and thermoelectric sphere.