Magnetism in transition-metal-doped ZnO: A first-principles study

The magnetic properties and clustering behaviors of the transition-metal (TM)-doped ZnO have been studied by first-principles calculations. We demonstrate the relationship between the types of TM (Co, Fe, Ni, and Cu) pairs and the energetic most stable configurations in ZnO:TM. Further calculations show that Co pairs have no tendency to form clusters, showing paramagnetic (PM) state in ZnO:Co samples in an equilibrium state and without excessive defects, as evidenced by various experiments, while ferromagnetic (FM) state is possible for the samples prepared under non-equilibrium conditions. Finally, systematical studies of a series of TM elements reveal different types of TM pairs in terms of clustering behaviors determined by spin-polarized and non-spin-polarized contributions: Co pairs and Fe pairs have no tendency to form clusters, showing PM and FM states, respectively, while Ni pairs and Cu pairs have a clustering tendency and show intrinsic FM ordering. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4739450]