Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 8, Pages 3368-3371Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp110220g
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Funding
- National Natural Science Foundation of China [10804096]
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We studied the magnetic coupling between magnetic atoms at the O-terminated ZnO(000 (1) over bar) surface using first-principles total energy calculations. It was found that the substitutional Co and Mn in the O-terminated ZnO(000 (1) over bar) surface tend to occupy the outermost cation layer. Different from the magnetic behaviors between substitutional Co and Mn atoms in bulk ZnO, at O-terminated ZnO(000 (1) over bar), due to the presence of surface states, the magnetic atoms display ferromagnetic coupling. On the basis of the analysis of electron density of states, n- and p-type doping could enhance the ferromagnetic coupling between Co and Mn atoms at O-terminated ZnO(000 (1) over bar), respectively, in good agreement with previous experimental observations. Our results complement the understanding of the origin of ferromagnetism in ZnO-based diluted magnetic semiconductors.
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