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

•Hyperfine parameters and magnetic properties calculation in ZnO samples implanted or doped with 57Fe.•The FP-LAPW+lo method within the DFT was used.•The main Mössbauer spectra doublets and sextets were reproduced.•The effects of vacancies in the hyperfine parameters and magnetic properties were confirmed.

Magnetic state of 57Fe implanted and doped ZnO samples have been reported and studied by Mössbauer spectroscopy at different temperatures. The Mössbauer 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.