Structural and magnetic properties of Mn-doped ZnO nanocrystals

•Mn-doped ZnO nanocrystals with crystallite size is in the range of 30-50 nm were successfully prepared using a novel sol-gel method.•Rietveld refinements confirm the formation of pure Mn-doped ZnO for lower Mn concentration.•Above 2% of Mn, the doping is not helping the long range ferromagnetic order in the sample but only enhancing the paramagnetic component.•The estimated magnetic moment via An Ab-initio calculations is also consistent with magnetic analysisThe estimated values for the magnetic moment per Mn atom are found to be in the range of 2-3.5 µB/Mn.•The estimated magnetic moment via An Ab-initio calculations is also consistent with magnetic analysis.

Mn-doped ZnO nanocrystals were successfully prepared using a novel sol–gel method followed by drying in autoclave under supercritical conditions. The estimated crystallite size is in the range of 30–50 nm, in agreement with TEM analysis. Rietveld refinements confirm the formation of pure Mn-doped ZnO for lower Mn concentration. i.e. less than 5%. The lattice parameters increase with increasing Mn content according to Vegard's law due to the larger ionic radius of Mn2+ compared to that of Zn2+. Magnetic analysis reveals that increasing the doping level of Mn above 2% is not helping the long range ferromagnetic order in the sample but only enhancing the paramagnetic component. The paramagnetic susceptibility is found to increase linearly with increasing Mn concentration which suggests the formation of uncoupled magnetic moment. The estimated values for the magnetic moment per Mn atom are found to be in the range of 2–3.5 µB/Mn. Ab-initio calculations also have been performed which showed that doping diamagnetic bulk ZnO with Mn induces ferromagnetic at room temperature, the total magnetic momentum increases with increasing Mn content whereas the magnetic moment of Mn is predicted to be in the range of 3–3.5 μB/Mn atom which is consistent with the values obtained from magnetic measurements.