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Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancy

✍ Scribed by Probert, M. I. J.; Payne, M. C.


Book ID
121003980
Publisher
The American Physical Society
Year
2003
Tongue
English
Weight
441 KB
Volume
67
Category
Article
ISSN
1098-0121

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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