DFT study of the brownmillerite-type strontium-based oxygen-deficient perovskites SrTMO2.5 (TM = Mn, Fe, Co and Cu)

DFT studies are performed to investigate the crystal structure and geometry, electronic and magnetic properties of brownmillerite-type strontium-based oxygen-deficient perovskites [Formula: see text] (TM = Mn, Fe, Co and Cu) in orthorhombic phase. The comparison of the calculated lattice parameters shows consistency with the experiments, and all these perovskites are thermodynamically stable as revealed by cohesive energy. The spin-dependent calculations of the electronic band profiles demonstrate the metallic behavior of all these deficient perovskites. The increase in electrical resistivity and electronic thermal conductivities with temperature also confirms the metallic behavior of these compounds. The optimized ground state energies in different magnetic phases and post-DFT treatment confirm that [Formula: see text] and [Formula: see text] are stable in C-type AFM, [Formula: see text] is in G-type AFM and [Formula: see text] in A-type AFM phase, respectively. The high specific heat of these deficient perovskites makes them good candidates for high-temperature technology. Based on the above physical properties, it is expected that these deficient perovskites are potential candidates for spintronics and magnetic storage devices.