First-Principles Study of the Local Magnetic Moment on a N-Doped Cu₂O (111) Surface

First-principles calculations based on density functional theory within the generalized gradient approximation are used to study on magnetism in N-doped Cu₂O. It is interesting that nitrogen does not induce magnetism in bulk Cu₂O, while shows a total magnetism moment of 1.0µ_B at the Cu₂O (111) surface, which is mainly localized on the doped N atoms. The local magnetic moment at the N−doped Cu₂O (111) surface can be explained in terms of the surface state.