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 FeZn–VZn—where the Zn vacancy (VZn) occupies the next nearest neighbor position to Fe atom—is energetically favored compared with the isolated FeZn and VZn. An opposite situation was obtained for FeZn and VO. For Zn-poor growth condition, the room temperature population of the FeZn–VZn complex provides a key to understand the magnetism of this system.
American Institute of Physics
21 May 2007
Volume: 90 Issue: 21 Pages: 212510
Applied physics letters