Room temperature ferromagnetism in ball milled Cu-doped ZnO nanocrystallines: an experimental and first-principles DFT studies

Abstract

Experimental and theoretical studies on the room temperature ferromagnetism of ball milled Zn0.95Cu0.05O nanocrystalline, were reported. X-ray diffraction analysis reveals that the most dominant crystalline phase is hexagonal wurtzite with presence of weak peaks due to Cu and CuO. Rietveld analysis indicated that the crystallite size decreases with increasing milling time, while the strain enhanced with milling time. Magnetic measurements using SQUID expose remarkable room temperature ferromagnetic ordering for milled samples. The physical origin of the ferromagnetism order has been explained using a bound magnetic polaron model. Theoretical calculations based on First principles methods were employed to calculate the electronic structures and magnetic properties of Cu doping and zinc and oxygen vacancies behavior of Zn1−xCuxO. It was found that a Cu dopant leads to induce magnetism and exhibits an increasing of magnetic moment when Zn vacancy are introduced.