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Structure, Energy, and Electronic Properties of the Σ = 13 {510} Tilt Grain Boundary Structure In Si

  • J. R. Morris (a1), Z.-Y. Lu (a1), D. M. Ring (a1), J.-B. Xiang (a1), K.-M. Ho (a1), C. Z. Wang (a1) and C.-L. Fu (a2)...


We have examined a variety of structures for the {510} symmetric tilt boundary in Si, using first-principles calculations. These calculations show that the observed structure in Si is the lowest energy structure. This structure is more complicated than what is necessary to preserve four-fold coordination. We compare the results to classical and tight-binding models, in order to test these empirical approaches.



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