The magnetic interaction of Fe doped ZnO with intrinsic defects: A first principles study

By density functional supercell calculations we have studied the magnetic properties of intrinsic vacancies in ZnO doped with diluted Fe impurities. We found that the more energetically favored Fe-zn-Vo configuration corresponds to the one in which the two defects are far apart. On the contrary, among the investigated configurations of Fe-zn-Vzn, the one having the lower formation energy corresponds to the complex in which one defect is in the next nearest neighbor position with respect to the other. For Zn-poor growth condition the thermal population of the latter complex provide a key to understand the magnetism of the system. (C) 2007 Elsevier B.V. All rights reserved.