Ab initio study of magnetic interaction of Fe doped ZnO with intrinsic vacancies

The authors report on the calculation, by density functional theory, of the total energy and of the magnetic properties of wurtzite ZnO doped with diluted Fe impurities in the presence of vacancies. They found that the complex Fe-Zn-V-Zn-where the Zn vacancy (V-Zn) occupies the next nearest neighbor position to Fe atom-is energetically favored compared with the isolated Fe-Zn and V-Zn. An opposite situation was obtained for Fe-Zn and V-O. For Zn-poor growth condition, the room temperature population of the Fe-Zn-V-Zn complex provides a key to understand the magnetism of this system. (c) 2007 American Institute of Physics.