First-principles study of magnetic properties in Co-doped BiFeO3

The electronic, structural, and magnetic properties of the perovskite Co-doped BiFeO3 have been investigated using density functional theory within the generalized gradient approximation plus Hubbard U correction (GGA+U). We discuss the changes that occur in the structural parameters, electronic structure, and magnetic properties of the Co-doped BiFeO3 under the consideration of the impact of the 3d electrons. The results show that a substitutional Co for Fe in BiFeO3 produces a magnetic moment of −1.0 μB and a half-metallic property emerges. The ferromagnetic (FM) coupling is more stable and still presents a half-metallic property when two Co atoms substitute for Fe atoms in BiFeO3.