Structure, energy, and electronic properites of the sum = 13 {510} tilt grain boundary structure in si

摘要

We have examined a variety of structures for the {510} symmetric tile 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.