Neutron diffraction study and ab-initio calculations of nanostructured doped ZnO

Nanostructured doped-ZnO system with various elements (M = Cr, Mn, Fe, Co, Ni, and In) at 10 at.% doping concentration, was investigated. Neutron diffraction refinements confirm the stability of the würztite crystal structure of the parent compound ZnO, the localization of the doping elements within Zn sites, and some residual impurities. Magnetic measurements show a ferromagnetic behavior at room temperature where the magnetic parameters, saturation magnetization (Ms), remanence (Mr) and coercivity (Hc) vary considerable according to the nature of the doping elements, its valence and its solubility level: Ms has the highest value of 0.223 emu/g for Ni and lowest value of 0.011 emu/g for Cu. The ab-initio calculations using DFT method confirm the ferromagnetism of doped-ZnO in agreement with magnetic measurements. It is found that oxygen plays an important role to explain the magnetic properties observed in diluted magnetic semiconductors (DMS) of the studied doped-ZnO system. The estimated Curie temperature was found to vary considerably according to the nature of the doping element, with the lowest value for In (105 K) and highest value for Co (737 K).

Graphical abstractMagnetization, neutron diffraction and KKR-CPA calculations are employed to investigate the magnetic properties of nanostructured doped ZnO.Figure optionsDownload full-size imageDownload as PowerPoint slide