Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9783960 | Materials Science and Engineering: B | 2005 | 4 Pages |
Abstract
The interaction of neutral interstitial-vacancy, interstitial-interstitial, and vacancy-vacancy pairs in silicon is investigated using ab initio calculations. Large supercells of 216 and 512 atoms are used in order to avoid cell-size effects at defect separations up to 11.6Â Ã
. For all three types of pairs significant interaction energies are found for orientations along ã1Â 1Â 0ã directions up to the maximum separation investigated. Moreover, a pronounced variation of the interaction energies is observed when changing the direction of the defect pair or the orientation of the defects within the pair. If re-orientation of the defects is allowed, the interactions at all separations investigated are attractive with the exception of the interstitial-interstitial pair oriented along ã1Â 0Â 0ã.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
G. Hobler, G. Kresse,