Abstract
Using the first principle method based on density function theory (DFT), we study the electronic and ferromagnetic stability in Cu -doped ZnO . The calculated results based on the local density approximation (LDA) showed that the ferromagnetism (FM) coupling between Cu atoms is more energetically favorable for eight geometrically distinct configurations. In this paper, we also analyze the ferromagnetic properties of Cu -doped ZnO within LDA + U scheme. The dominant ferromagnetic interaction is due to the hybridization between O 2p and Cu 3d. We investigate the effects of oxygen vacancies and nitrogen impurities on FM properties of Cu -doped ZnO . It is obvious that oxygen vacancies and nitrogen impurities are unfavorable in stabilizing the FM of Cu -doped ZnO . In addition, the origin of the FM state of Cu -doped ZnO has also been discussed by analyzing the coupling of Cu 3d levels. Also in this paper, we analyze the strain effect on the FM properties of Cu -doped ZnO .
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