Abstract
Abstract The electronic structures of ZnGa2O4 and ZnGa2O4:Mn are calculated by the discrete variational Xα method on model clusters. For ZnGa2O4, it is found that Zn–O and Ga–O bondings are not perfectly ionic but partially covalent. When a central Zn atom of the cluster is replaced with a Mn atom, the new energy states originating from Mn 3d orbitals appear in the energy gap. The energy levels of t2 up-spin states and e down-spin states seem to relate to the green emission.
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