Abstract
The defect formation energies and magnetic properties in Co -doped ZnO nanowires (NWs) are studied using the first-principle density functional method within the generalized gradient approximation (GGA) and GGA + U schemes. It is found that Co impurity has lower formation energies in the surface sites, indicating that Co impurity occupies preferably surface sites of NWs. Ferromagnetic (FM) and antiferromagnetic (AFM) coupling are investigated by GGA and GGA + U methods. The results show that the AFM coupling in energy is lower than the FM coupling, which indicates that AFM coupling is more stable. The magnetic properties can be mediated by the vacancies [ VO(B) and VZn(B) ] and interstitials [ IZn(oct) ]. The stability of the FM and AFM can be explained by the Co 3d energy level coupling.
Published Version
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