Investigated electronic structure and magnetic ordering of rare earth impurities (Eu, Gd) in ZnO

摘要: First-principles calculations of the electronic structure of substitutional rare earth (RE) impurity (Eu and Gd) in wurtzite ZnO have been performed using density functional theory within a Hubbard potential correction to the RE 4f states. For Eu-doped ZnO, the magnetic coupling between Eu ions in the nearest neighbor sites is ferromagnetic (FM). The room temperature (RT) ferromagnetism (FM) can be enhanced by an appropriate hole doping into the sample. The ZnO:Gd is found to favor the antiferromagnetic (AFM) phase. The FM can be achieved by high electron doping. The native defects effect (V[Formula: see text], V[Formula: see text]) on the FM is also studied. The oxygen vacancies seem to play an important role in the generation of the FM in both ZnO:Eu and ZnO:Gd, which is in good agreement with recent experimental results.