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First-principles calculations of total energies and magnetism of Zn1−xMnxO thin film are performed by simulating it with a slab consisting of seven layers along (1120). It is shown that a single Mn atom shows very little preference for the site it occupies. This is consistent with the experimental finding that Mn atoms are homogeneously distributed in ZnO films. As the concentration of Mn atoms increases, antiferromagnetic coupling between Mn atoms becomes more favorable, and there is a tendency for Mn atoms to form clusters around oxygen, in agreement with recent experiments.

First-principles study of magnetism in (112̄0) Zn1−xMnxO thin film