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• W2023282932 abstract "Both the electronic structure and the 'breathing-mode' relaxation for tetrahedral interstitial 3D transition atom impurities in silicon are studied in the local-density approximation. The calculations show that although the interstitial 3d impurities constitute a very large perturbation locally, they interact rather weakly with the surrounding crystal in the sense that they perturb the spatial distribution of electrons on the surrounding atoms only weakly. A special pattern of relaxation is predicted, with an outward relaxation of the first-nearest neighbours and an inward relaxation of the second-nearest neighbours. It is explained in terms of the impurity-induced charge rearrangement." @default.
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• W2023282932 date "1984-12-10" @default.
• W2023282932 modified "2023-10-12" @default.
• W2023282932 title "Interstitial transition atom impurities in silicon: electronic structure and lattice relaxation" @default.
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• W2023282932 doi "https://doi.org/10.1088/0022-3719/17/34/007" @default.
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