First-Principles Study of the Local Magnetic Moment on a N-Doped Cu 2 O (111) Surface

First-principles calculations based on density functional theory within the generalized gradient approximation are used to study on magnetism in N-doped Cu 2 O. It is interesting that nitrogen does not induce magnetism in bulk Cu 2 O, while shows a total magnetism moment of 1.0μ B at the Cu 2 O (111) surface, which is mainly localized on the doped N atoms. The local magnetic moment at the N-doped Cu 2 O (111) surface can be explained in terms of the surface state.