The atomic configurations and electronic states of dislocations in elemental semiconductors were studied by using a tight-binding molecular dynamics approach. The latter approach was based upon new O[N] computational time-scales which were linearly dependent upon the number, N, of atoms in the system. This was combined with a rapidly convergent method for the calculation of the bond order potential and of the forces in atomistic simulations. By taking account of the atomic configurations and electronic states of the dislocations, it was possible to study dislocation motion.

K.Masuda-Jindo, M.Aoki, A.P.Horsfield, D.G.Pettifor: Materials Science Forum, 1995, 196-201, 1225-30