Structural, electronic and magnetic properties of double layered perovskite Sr2BiMn2O7: DFT+U study

Abstract

The structural, electronic and magnetic properties of the Ruddlesden-Popper type Sr2BiMn2O7 (SBMO) has been investigated using ab-initio calculations based on the density functional theory (DFT). Calculations have been accomplished by adopting the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation term was treated using both the Generalized Gradient approximation (GGA) of Polarized Spin and the GGA approach including the Hubbard correction term (GGA+U). The ferromagnetic (FM), antiferromagnetic (AFM) and non-magnetic (NM) phases of SBMO compound were examined. The results predict that the most stable moment arrangement is that of ferromagnetic ordering. We also calculated the density of state, structural band and magnetic moment of SBMO in its ground state (FM). The calculations indicate that SBMO compound has a 100% spin-polarized at Fermi level (EF) with a total magnetic moment of 6.99 μβ/f.u, which is mainly localized at Mn atoms. The present study shows that SBMO exhibits magnetic half-metallic (HM) behavior with an indirect half gap of 3 eV, which is a major key for spintronic applications.