Abstract
We have employed first-principles calculations with PBE0 hybrid functional to study the magnetic origin of Fe-doped ZnO semiconductors. Density functional theory predicts antiferromagnetic ordering for Fe2+-substituted ZnO materials. Origins of magnetic ordering are attributed directly to the local ordering of Fe in the ZnO matrix. Fe3+ induced magnetism is studied for models exhibiting a zinc vacancy or an interstitial oxygen atom. In both cases Fe3+ couples antiferromagnetically. Taking into account the temperature-dependent relative Gibbs energy, the magnetic ordering of Fe2+ and Fe3+ with interstitial oxygen atoms is changed from anti- to ferromagnetic with increasing T. This indicates that the Fe-doped ZnO magnetism is highly dependent on temperature.
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