Abstract
In this work, effects of interstitial oxygen on the ferromagnetism in Gd-doped GaN system were investigated via first principles, including both total energy and band structure calculation. The results of these calculations indicate that splitting interstitial sites oxygen is a plausible candidate for defect-induced magnetism in n-type GaN:Gd due to the p-d hybridization. The total energy difference was found to be more than 100 meV in a wide electron concentration range. Furthermore, the formation energies of various interstitial oxygen atomic configurations are also discussed.
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