Molecular-dynamics studies of self-interstitial aggregates in Si

M. Gharaibeh, S. K. Estreicher, P. A. Fedders

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The interactions between neutral self-interstitials in silicon are studied using ab initio tight-binding molecular-dynamics simulations in periodic supercells containing 64 up to 216 Si atoms. A number of configurations with three or more self-interstitials are found, and the lowest-energy ones are discussed. The binding energies of In relative to In-1+I show that the first `magic number' (particularly stable aggregate) is I3. The potential energy surfaces for aggregates of three or more I's have several local minima, leading to a range of metastable configurations.

Original languageEnglish
Pages (from-to)532-534
Number of pages3
JournalPhysica B: Condensed Matter
StatePublished - Dec 15 1999
EventProceedings of the 1999 20th International Conference on Defects in Semiconductors (ICDS-20) - Berkeley, CA, USA
Duration: Jul 26 1999Jul 30 1999


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