Magnetic state around cation vacancies in II-VI semiconductors.

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 S T = 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.