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 1.0μB 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.
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