Abstract
The main features of the electronic structure of 3d transition metal (TM) impurities in diamond at substitutional and tetrahedral interstitial sites are reported in this work. The results were obtained using a molecular cluster model associated with the multiple-scattering Xα method. The observed chemical trends of the impurity level positions are analysed and compared with those obtained from previous calculations for 3d TM series in silicon and with the available experimental data. From this comparison, we infer that the 3d TM impurities will fill preferentially the tetrahedral interstitial sites in this crystal.
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