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Abstract
The clustering of Mn ions in the ZnS host lattice is studied by CNDO and INDO methods. The clustered structures were found to be of much lower energy than those with uniform distributions. This effect was explained in terms of the electron delocalization and orbital sharing which are more favoured in the low symmetry clustered compounds. A new interpretation of the spectral bands observed at high Mn concentrations is put forward.
Published Version
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