Ferromagnetism and its stability in n-type Gd-doped GaN: First-principles calculation

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.