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- W2000973105 abstract "A modified extended Hückel theory method is employed to perform calculations for the lithium defect in silicon model crystals with and without vacancies. The energetically stable positions for the lithium atom appear to be the tetrahedral interstitial in models without vacancies; in the case of vacancies the substitutional position is preferred. The migration energy is found to be in the same range as experimental predictions. In models with no vacancy defects the electronic defect level is established to be a shallow donor. Lithium-Gitterfehler in Silizium-Modellkristallen mit und ohne Leerstellen werden mit einer modifizierten Version der erweiterten Hückel-Theorie berechnet. In Modellkristallen ohne Leerstellen scheint die energetisch günstigste Lage für das Lithium-Atom der tetraedrische Zwischengitterplatz zu sein; bei Anwesenheit von Leerstellen wird der normale substitutionelle Gitterplatz bevorzugt. Die berechnete Wanderungsenergie ist von derselben Größenordnung wie experimentelle Werte. Das elektronische Defektniveau in Modellkristallen ohne Leerstellen ist das eines flachen Donators." @default.
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- W2000973105 date "1980-08-01" @default.
- W2000973105 modified "2023-09-25" @default.
- W2000973105 title "Semi-Empirical Calculations of the Configuration and Electronic Structure of Lithium-Related Defects in Silicon" @default.
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- W2000973105 doi "https://doi.org/10.1002/pssb.2221000219" @default.
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