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Electronic structure of the transition metal (TM) dopants in ZnO iscalculated by first principles approach. Analysis of the results is focused onthe properties determined by the intrashell Coulomb coupling. The role of bothdirect and exchange interaction channel is analyzed. The coupling is manifestedin the strong charge state dependence of the TM gap levels, which leads to themetastability of photoexcited Mn, and determines the accessible equilibriumcharge states of TM ions. The varying magnitude of the exchange coupling isreflected in the dependence of the spin splitting energy on the chemicalidentity across the 3$d$ series, as well as the charge state dependence ofspin-up spin-down exchange splitting.

Transition metal ions in ZnO: effects of intrashell Coulomb repulsion on electronic properties