Abstract
Structural and magnetic configurations of Co/Mn ions, the most widely studied transitionmetal dopants in ZnO-based dilute magnetic semiconductors, have been investigated usingfirst-principles density functional calculations. The study provides a fundamentaltheoretical understanding on the distribution of the magnetic ions in the ZnO host and itscorresponding magnetism. Results show that the substituent magnetic ions at the Zn sitestrongly tend to aggregate chain-like via oxygen on the ab plane with an antiferromagneticcoupling in contrast to paramagnetic isolated free Co/Mn. Substitutional Cucodoping is found theoretically to reduce the magnetic dopant’s tendency towardschain-like aggregation, in good agreement with recent experimental observations.
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