| Abstract: | The relationship between the oxygen vacancy and ferromagnetism in Mn‐doped ZnO has been studied based on the first‐principles calculations. Three possible charge states of oxygen vacancies, i.e., neutral (VO0), 1+ (VO1+) and 2+ (VO2+) are considered. Results show that the lattice relaxations around oxygen vacancies are large difference under different charge states. It is found that VO1+ and VO2+ oxygen vacancies induce ferromagnetism. However, Mn‐doped ZnO system shows ferromagnetism with VO0 oxygen vacancies in hydrogenated environment, the ferromagnetism is attributed to the interstitial H, which forms a bridge bond and mediates d ‐d coupling and stabilizes the ferromagnetic state. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) |
