Electronic properties of the iron-boron impurity pair in silicon

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Abstract
We report results for the electronic structure of the interstitial-iron–substitutional-boron nearest-neighbor pair complex in silicon. Self-consistent one-electron-state calculations, which are carried out here for the first time, yield a covalent microscopic model for the pair, in contrast with the currently accepted ionic model. The pair EPR parameters (J=(3/2 and g≃2) arise from our model, which ascribes an orbital singlet and a spin triplet to the ground state of the neutral Fe-B complex.