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Phys Rev Lett. 2008 Jan 18;100(2):026405. Epub 2008 Jan 17.

Magnetic state around cation vacancies in II-VI semiconductors.

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Laboratoire Matériaux et Microélectronique de Provence associé au Centre National de la Recherche Scientifique, UMR 6137, Université de Provence, France.


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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