Relative stability of extended interstitial defects in silicon: First-principles calculations

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2009-06-17

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American Physical Society

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Interstitials stored in {311} or {111} habit planes form rows of interstitial chains elongated in ⟨011⟩ direction. Exploiting the large aspect ratio to treat chains as infinite, first-principles calculations of large computation supercells reveal a unique formation energy trend for each defect, which is closely correlated with its distinct shape. The most energetically favorable structure changes from {311} rodlike defects to Frank loops as the number of interstitials in the defect increases. These results are consistent with transmission electron microscopy studies.

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Hyoungki Park and John W. Wilkins, "Relative stability of extended interstitial defects in silicon: First-principles calculations," Physical Review B 79, no. 24 (2009), doi:10.1103/PhysRevB.79.241203

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http://hdl.handle.net/1811/48832

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Ohio State University Research and Scholarship