Probing the structural, mechanical, electro-magnetic, thermodynamic and thermoelectric properties of inner-transition based RaXO₃ (X: Pr and U) cubic perovskites via first principle calculations

Abstract Here, we present ab-initio calculations of the structural, mechanical, electronic, magnetic, thermodynamic and thermoelectric properties of two radium-based perovskites by using density functional theory. These compounds are cubic in nature. Computation of tolerance factor, structural optimization by using the equation of state assures the stability of the materials. Further, we have checked the mechanical stability of the materials by computing the different mechanical parameters. The observed data of B/G and Cauchy pressure for the present materials reveals the ductile nature. The spin polarized band structures and density of states illustrate the half-metallic nature of these materials with the band gap of (3.74 and 4.80) eV in spin down channel for RaPrO 3 and RaUO 3 alloys respectively. The total magnetic moments calculated via GGA and mBJ approximations were found to be integral in nature (1 and 2) μ B , for RaPrO 3 and RaUO 3 alloys respectively which also is an indication of the half-metallic character of these materials. The effect of temperature and pressure on the different thermodynamic properties like the specific heat capacity, thermal expansion and Gruneisen parameter were studied using the quasi-harmonic Debye model. Finally, we have speculated the temperature dependent thermoelectric properties in terms of Seebeck coefficient, electrical conductivity, thermal conductivity and power factor. The summed -up properties suggest the applications of these materials in thermoelectrics, spintronics and thermoelectric generators outlooks.