Study of half-metallic ferromagnetism, thermoelectric, mechanical, and thermodynamic properties of BaPr₂X₄ (X = S, Se, Te) for spintronic

Spintronics is an advanced technology that operates with the spin degree of electrons and assigns multifunctional characteristics with faster data storage, transfer, and manipulation. In this article, the electronic, magnetic, thermoelectric, thermodynamic, and mechanical characteristics of BaPr₂X₄ (X = S, Se, Te) spinels are investigated systematically for advanced spintronic technological applications. More energy is evolved in ferromagnetic than antiferromagnetic states, formation energy, and phonons with positive frequencies stabilize the ferromagnetism. The Heisenberg model shows the above room ferromagnetism (315 K, 340 K, 355 K). The exchange energies, crystal field energies, exchange constants, and hybridization have been analyzed through band structures and density of states. The magnetic moments (4μ_B) calculations for individual elements (Ba, S/Se/Te, Pr) and compounds show the transfer from magnetic sites of Pr to nonmagnetic sites, which evidences the role of electron spin without cluster formation of magnetic ions. Moreover, thermoelectric performance and its effect on electron spin function have been studied by power factors, conductivities, Seebeck coefficient, and figure of merit (0.73, 0.95, 1.10). Finally, the mechanical and thermodynamic aspects illustrate the ductile, anisotropic, large Debye temperature, and minimum lattice thermal conductivity. Therefore, the above-mentioned indicators make them an emerging candidate for spintronic and thermal energy applications.