Investigation on structural, electronic and magnetic properties of perovskites SrMO3 (M?=?Mn and Co) via GGA and GGA?+?U methods

摘要

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 P m 3 ˉ m (no. 221) in a single phase, having the lattice constants of a?=?3.806?? and a?=?3.740??, 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.