Energy landscape of silicon tetra-interstitials using an optimized classical potential

Du, Yaojun A. and Lenosky, Thomas J. and Hennig, Richard G. and Goedecker, Stefan and Wilkins, John W.. (2011) Energy landscape of silicon tetra-interstitials using an optimized classical potential. Physica Status Solidi (B) - Basic Solid State Physics , 248 (9). pp. 2050-2055.

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Official URL: https://edoc.unibas.ch/76345/

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Mobile single interstitials can grow into extended interstitial defect structures during thermal anneals following ion implantation. The silicon tetra-interstitials present an important intermediate structure that can either provide a chain-like nucleation site for extended structures or form a highly stable compact interstitial cluster preventing further growth. In this paper, dimer searches using the tight-binding (TB) model by Lenosky et al. and density functional calculations show that the compact ground-state I-4(a) and the I-4-chain are surrounded by high-lying neighboring local minima. To furthermore explore the phase space of tetra-interstitial structures an empirical potential is optimized to a database of silicon defect structures. The minima hopping method combined with this potential extensively searches the energy landscape of tetra-interstitials and discovers several new lowenergy I-4 structures. The second lowest-energy I-4 structure turns out to be a distorted ground-state tri-interstitial bound with a single interstitial, which confirms that the ground-state tri-interstitial may serve as a nucleation center for the extended defects in silicon.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:21 Apr 2020 09:11
Deposited On:21 Apr 2020 09:11

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