Electronic structure and magnetic properties of the perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os and Ir)

Abstract

Structural, elastic, electronic and magnetic properties of the transition metals based perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os, Ir) are investigated using advanced exchange-correlation methods based on density functional theory (DFT). The calculated structural parameters are found consistent with the experiments. The elastic properties reveal that these compounds are anisotropic, mechanically stable and ductile except SrMnO3. Electronic properties show that the strong hybridization between TM-d and O-2p states at the Fermi level make these compounds metallic expect SrMnO3 which is half-metal. The electrical resistivity indicates that these compounds are good conductors at room temperature. Magnetic ordering and magnetic susceptibility show that SrMnO3, SrFeO3 and SrTcO3 are G-type antiferromagnetic; SrCoO3, SrRuO3 and SrOsO3 are ferromagnetic, whereas SrRhO3, SrReO3 and SrIrO3 are paramagnetic/non-magnetic compounds. The study also confirms that TM-3d perovskites are strongly correlated electron systems while spin-orbit coupling effect is dominant in TM-5d perovskites.