The magnetic properties of neutral cation vacancies in II-VI semiconductors are examined using first principles calculations and group theory. A molecular cluster model of a single vacancy in II-VI semiconductors is developed to explain the observed chemical trend. We show that a single Zn vacancy in ZnO yields a total spin ST=1 in agreement with experiments. But for the other less ionic Zn-based II-VI semiconductors ZnA (A=S, Se, Te) this spin triplet state is nearly degenerate with a nonmagnetic spin singlet state.
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Chanier et al. (2008) studied this question.
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