Structure, energy, and electronic properties of the (Sigma) = 13 (l-brace) 510(r-brace) tilt grain boundary structure in Si

摘要

The authors have examined a variety of structures for the (l-brace) 510(r-brace) 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. They compare the results to classical and tight-binding models, in order to test these empirical approaches.