Nd-doped ZnO monolayer: High Curie temperature and large magnetic moment

Abstract We performed first-principles calculations within density-functional theory to study the structural, electronic, and magnetic properties of Nd-doped ZnO monolayer. The calculated results reveal that Nd-doped ZnO monolayer exhibits stable room temperature ferromagnetism with a large saturation magnetic moment of 3.99 μ B per unit in ZnO monolayer. The magnetic property is contributed to the localized f sates of Nd atoms. When two Zn atoms are substituted by two Nd dopants, they tend to form ferromagnetic (FM) coupling and the estimated Curie temperature is higher than room temperature. More interesting, the impurity bands appear within the band gap of ZnO monolayer due to the introduction of Nd dopant. Our results may provide a reference for modifying the material property of ZnO monolayer and are promising as nanoscale building block in spintronic devices.