Abstract
In this study, two transition-metal perovskites SrMO3 (M = Mn and Co) of interest were studied. Their structural, electronic and magnetic properties were investigated via the full-potential linear muffin-tin orbital (FP-LMTO) method within a generalized gradient approximation (GGA) and GGA + U in the framework of the density functional theory (DFT). At room temperature, both compounds of SrMnO3 and SrCoO3 crystallize in a cubic structure, with space group of Pm3¯m (no. 221) in a single phase, having the lattice constants of a = 3.806 Å and a = 3.740 Å, respectively. The calculated results are in good agreement with the experimental results. DFT calculations reveal strong hybridization between Mn (3d) and Co (3d) and the O (2p) orbitals, and the conduction bands were found to be raised from the hybridized M (3d)–O (2p) orbitals. The spin magnetic moments were systemically calculated based on double-exchange interaction M4+–O–M3+ in SrMO3.
•Transition-metal perovskites SrMO3 (M = Mn and Co) have been investigated.•Structural, electronic and magnetic properties were investigated via GGA.•M (3d)-site occupation in SrMO3 and U energy influenced the physical properties.•Double-exchange M4+–O–M3+ describes well the magnetism of SrMO3.