Ab initio calculations of the interactio
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G. Hobler; G. Kresse
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Article
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2005
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Elsevier Science
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English
β 300 KB
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 Γ . For all three types of