Abstract
Although localized atomic 2p orbitals have been taken as the possible origin of d0 materials, the collective magnetic ordering is impeded by the low concentration of local magnetic moments. Using first-principles calculations with wurtzite GaN as a prototype material, we predict that the delocalized defect orbitals can induce local magnetic moments and form collective magnetic ordering through confinement. By applying external strain, the delocalized defect orbitals which are partially filled by anion-vacancy are well confined, leading to the spontaneous spin ordering.
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