First-Principles Study on Co-Doped ZnO with Oxygen Vacancy
The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.
Zhengyi Jiang, Xianghua Liu and Jinglong Bu
Z. Z. Weng et al., "First-Principles Study on Co-Doped ZnO with Oxygen Vacancy", Advanced Materials Research, Vols. 154-155, pp. 124-129, 2011