Ferromagnetic double Sr2PrSnO6 perovskite: DFT analysis of physical, optoelectronic, and transport properties for advanced opto-spintronics

The physical, magneto-electronic, optical, and transport characteristics of the noble inorganic f-electron-based double perovskite Sr2PrSnO6 are analyzed, with first-principles density functional theory (DFT) computation for advanced spintronics, optoelectronic, and magneto-RAM applications. The DFT-optimized tolerance factor, formation enthalpy (ΔHf), and structural parameters confirm the ferromagnetic state’s stability in the cubic phase. The density of states profiles and electronic energy band from generalized-gradient approximation + Perdew–Berke–Ernzerhof demonstrate Sr2PrSnO6 half-metallic behavior, exhibiting maximal spin polarization at the Fermi level and dominance by the Pr-f orbital on the event of spin-polarized band edge behavior. Thereby, the Pr-Sn-based double perovskite resembles ferromagnetic behavior, where the total magnetic moment is 3.6 μB, primarily originating from the Pr and Sn atoms at the B-site. The optical properties of Sr2PrSnO6, including high UV absorption, dielectric function, low reflectivity, high refractive index at lower energies, and optical conductivity, indicate its potential for optoelectronic devices. The elastic parameters indicate that Sr2PrSnO6 is ductile, enhancing its suitability for use in the practical industry. Finally, thermodynamic and transport properties were examined for temperatures ranging from 100 to 1000 K. The analysis of transport parameters, namely the Seebeck coefficient, power factor, and thermoelectrical conductivity, shows the material’s enhanced performance at higher temperatures, providing insights into potential applications in spintronics and advanced thermoelectric technologies.