Sc掺杂ZnO的电子结构与缺陷磁性的研究

he electronic structures of ZnO and Sc doped ZnO have been calculated by using the plane-wave soft-pseudopotential method based on density functional theory. Calculations show that both Sc doped ZnO and ZnO with oxygen vacancy are non-magnetic. We found that Zn vacancy in Sc doped ZnO has a lower formation energy than that in pure ZnO. This suggests that Sc doping favors the formation of Zn vacancies in ZnO. Also, the neighboring O atoms around the Zn vacancy are polarized and the energy of ferromagnetic coupling between the moments of these atoms is lower than that of antiferromagnetic coupling in ZnO. Zn vacancies induced by Sc doping are the origin of the ferromagnetism of Sc doped ZnO.