Abstract
Based on first-principle calculations, we have studied the electronic and magnetic properties of AlP with aluminium vacancy and calcium doping. It was found that while Al vacancy and Ca impurity themselves are nonmagnetic, they generate holes residing in P 2p orbitals that lead to magnetic moments in AlP. The coupling between two Al vacancies in AlP are always antiferromagnetic because of half-filled t2 level. However, the coupling becomes ferromagnetic with large magnetic energy when vacancies are replaced by nonmagnetic Ca atoms. Moreover, the presence of Ca dopants reduces the formation energy of Al vacancy. These results suggest that Ca-doped AlP is a promising room temperature ferromagnetic semiconductor free of magnetic precipitates, and it may find applications in the field of spintronics.
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