Abstract
In this work we employ density-functional theory (DFT) within the generalized-gradientapproximation (GGA) to study the structural and electronic properties of Mn-doped ZnOin the presence and absence of vacancies. We find that pure Mn-doped ZnO exhibitsanti-ferromagnetic behaviour for Mn concentrations smaller than 8.3%. We also show thatoxygen vacancies in Mn-doped ZnO favour anti-ferromagnetism, whereas Zn vacanciesstabilize the ferromagnetic behaviour.
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