DFT study of the hyperfine parameters and magnetic properties of ZnO doped with 57Fe

Magnetic state of 57Fe implanted and doped ZnO samples have been reported and studied by Mِssbauer spectroscopy at different temperatures. The Mِssbauer spectra mainly showed four doublets and three sextets, but some ambiguous identification remains regarding the probe site location and influence of defects in the hyperfine and magnetic parameters. In the present work some possible implantation configurations are suggested and evaluated using Monte Carlo simulation and electronic structure calculations within the density functional theory. Various implantation environments were proposed and studied considering the presence of defects. The obtained 57Fe hyperfine parameters show a good agreement with the reported experimental values for some of these configurations. The possibility of Fe pair formation, as well as a Zn site vacancy stabilization between the second and third neighborhood of the implantation site, is supported.