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Ab initio calculations of the interaction between native point defects in silicon

✍ Scribed by G. Hobler; G. Kresse

Publisher: Elsevier Science
Year: 2005
Tongue: English
Weight: 300 KB
Volume: 124-125
Category: Article
ISSN: 0921-5107
DOI: 10.1016/j.mseb.2005.08.072

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✦ Synopsis

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 11.6 Å. For all three types of pairs significant interaction energies are found for orientations along 1 1 0 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 1 0 0 .

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