Unexpected dynamics for self-interstitial clusters in silicon

Authors
Estreicher, SK Gharaibeh, M Fedders, PA Ordejon, P
Citation
Sk. Estreicher et al., Unexpected dynamics for self-interstitial clusters in silicon, PHYS REV L, 86(7), 2001, pp. 1247-1250
Citations number
52
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
86
Issue
7
Year of publication
2001
Pages
1247 - 1250
Database
ISI
SICI code
0031-9007(20010212)86:7<1247:UDFSCI>2.0.ZU;2-0
Abstract
Ab initio molecular-dynamics simulations of self-interstitial clusters in S i show that I-2 and the most stable of the I-3 ("I-3(a)") clusters diffuse extremely fast. In these clusters, the I's share a single bond-centered (BC ) site. The metastable IS cluster involves three adjacent BC sites. Simulat ions show that the three I's exchange sites with each other, but the center of the defect remains at the same place. Simulations with I-1 and I-4 show no diffusion on the same time scale.