A STUDY ON THE MAGNETIC PROPERTIES IN NITROGEN-DOPED ZnO USING FIRST PRINCIPLES

Theoretical calculation based on density function theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying the magnetic properties of nitrogen-doped ZnO. The results show that ferromagnetism (FM) coupling between N atoms is more stable for the majority of 11 geometrically distinct configurations, and N atoms in ZnO have a clear clustering tendency. In addition, the formation and ionization energy of native defects in ZnO is analyzed and discussed. The effect of native defects on FM properties of nitrogen-doped ZnO has also been investigated. It is found that FM state is more favored than the AFM state in the presence of zinc vacancy or oxygen interstitial. In the paper, we also analyze strain effect on FM of nitrogen-doped ZnO.