Electronic structure and magnetic interactions in Zn-doped β-Ga2O3 from first-principles calculations

By using first-principles calculation method, the electronic structure and magnetic interactions of Zn-doped beta-Ga2O3 have been investigated. The calculated results indicate that Zn-doped beta-Ga2O3 with spin-polarized state has lower energy than that with nonspin-polarized state. Zn-doped beta-Ga2O3 is a ferromagnetic (FM) semiconductor with 100% spin polarization. The magnetic moment of Zn-doped beta-Ga2O3 is about 1.0 mu(B) per cell, which mainly comes from the unpaired 2p electron of O atoms around Zn dopant. The magnetic moment decreases to 0.49 mu(B) when oxygen vacancy is introduced. It suggests that the ferromagnetism in Zn-doped beta-Ga2O3 originates from the p-d hybridization of oxygen and zinc atoms. FM coupling is always favorable for configurations in which two Zn atoms substitute either tetrahedral or octahedral sites. Zn-doped beta-Ga2O3 can be free from clustering effect. (C) 2014 Elsevier B.V. All rights reserved.