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Stability of large vacancy clusters in silicon

Torsten E.M. StaabHelsinki University of Technology, Laboratory of Physics, P.O. Box 1100, FIN-02015 HUT, FinlandA. SieckUniversity Paderborn, Department of Physics, Theoretical Physics, D-33098 Paderborn, GermanyM. HaugkUniversity Paderborn, Department of Physics, Theoretical Physics, D-33098 Paderborn, GermanyM. J. PuskaHelsinki University of Technology, Laboratory of Physics, P.O. Box 1100, FIN-02015 HUT, FinlandThomas FrauenheimUniversity Paderborn, Department of Physics, Theoretical Physics, D-33098 Paderborn, GermanyHartmut S. LeipnerMartin-Luther-University Halle–Wittenberg, Department of Physics, Friedemann-Bach Platz 6, D-06108 Halle, Germany

2002en

ABI

Annotatsiya

Using a density-functional-based tight-binding method we investigate the stability of various vacancy clusters up to a size of 17 vacancies. Additionally, we compute the positron lifetimes for the most stable structures to compare them to experimental data. A simple bond-counting model is extended to take into account the formation of new bonds. This yields a very good agreement with the explicitly calculated formation energies of the relaxed structures for ${V}_{6}$ to ${V}_{14}.$ The structures, where the vacancies form closed rings, such as ${V}_{6}$ and ${V}_{10},$ are especially stable against dissociation. For these structures, the calculated dissociation energies are in agreement with experimentally determined annealing temperatures and the calculated positron lifetimes are consistent with measurements.

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DOI: 10.1103/physrevb.65.115210

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