Interstitial impurity-induced magnetism in α-PbO surface

Abstract

We have investigated the effects of 3d transition metal (TM) and non-magnetic interstitial impurities in α-PbO (0 0 1) surface using ab-initio calculations. The calculated impurity-induced magnetic moments are 2.25 μB, 3.11 μB and 0.94 μB for Fe, Mn and Pb interstitials respectively. In the bonding process, TM's lower energy lying states form overlaps with nearest neighbour oxygen atoms' pz states, with other non-bonding spin split d states situated near or at the Fermi level. These spin split orbitals introduce spin polarised p impurity states of oxygen atoms near the surface.