On the appearance of induced magnetic moment of β-FeSi2 by doping halogen or oxygen atoms

We have theoretically examined whether magnetic moment of iron atom can be induced or not when highly electronegative elements such as halogen or oxygen atoms are doped. Based on the impurity Anderson model, we evaluated the green function of d electrons. Through the analysis of green function, it is disclosed that a magnetic moment can be induced by impurity potential caused from doping elements, although intrinsic β-FeSi₂ is non-magnetic. In particular, high electronegativity of doping atoms and/or strong Coulomb repulsive interaction between conduction electrons and doped atoms easily induce magnetic moment from non-magnetic state. In the viewpoint of chemical bonding, such an induced magnetic moment appears as a result of decomposition of covalent FeSi bonds by a strong electronegative impurity potential, because the broken bonds create the unpaired 3d electrons.