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

摘要

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.