Various possible structures for the {510} symmetrical tilt boundary were considered by using tight-binding and first-principles calculations. The latter showed that the observed structure in Si was the lowest-energy structure, in spite of the fact that it was more complicated than was necessary in order to preserve 4-fold coordination. Contrary to calculations which were performed using a Tersoff potential, first-principles calculations showed that the energy depended strongly upon the structure. A new tight-binding model for Si produced results which were in very good agreement with the first-principles calculations. Electronic density-of-states calculations which were based upon this model revealed no evidence of mid-gap states, and little evidence of electronic states which were localized at the grain boundary.

First-principles determination of the Σ = 13 {510} symmetrical tilt boundary structure in silicon and germanium J.R.Morris, Z.Y.Lu, D.M.Ring, J.B.Xiang, K.M.Ho, C.Z.Wang, C.L.Fu: Physical Review B, 1998, 58[17], 11241-5