Thermoelectric, mechanical, and pressure sustained half-metallic properties of BaInO3 perovskite for spintronics applications: DFT computation

Abstract

Abstract Oxide perovskites continue to promote research interest because of their concurrent use in spintronic and thermoelectric applications. The electronic, magnetic, and thermoelectric properties of new half-metallic BaInO3 perovskite are investigated using the density functional theory. The structural and thermodynamic stability of the proposed perovskite is provided by the tolerance factor, octahedral factor, formation energy, and phonon dispersion curves. The structural relaxation curves reveal that the ground state is ferromagnetic. The generalized gradient approximation and mBJ band structure plots show that the half-metallicity exclusively results from the strong exchange splitting of 2p-bands at the Fermi level. Compared with PBE, mBJ depicts highly localized magnetic moments around oxygen along with enhanced half-metallic gaps and band gaps in the spin-up channel. Under a compressive strain, the system undergoes a magnetic phase transition from half-metallic ferromagnet to non-magnetic metal at 30 GPa. The elastic stability at the studied pressure range has been verified from Blackman’s and Every’s diagrams. The material remains ductile and exhibits moderate elastic anisotropy in the studied pressure range. The quasi-harmonic Debye model is employed to study the temperature and pressure effects of thermodynamic parameters. The computed transport properties including the Seebeck coefficient and spin-Seebeck coefficient predict reasonable thermoelectric performance in generating thermally induced spin-polarized current and spin current, respectively. Such a detailed study of this material could open prospects in spintronic as well as waste energy recovery devices.