First-principles calculations were used to estimate As, Ga and Ge segregation in the core regions of perfect edge dislocations. When all of the nearest-neighbours of an impurity were Si atoms, As was found to favour the core site of maximum compression; with a segregation energy of 0.25eV/atom. On the other hand, Ga and Ge favoured sites of maximum tension; with segregation energies of 0.44 and 0.19eV/atom, respectively. The equivalent mechanism for As yielded a segregation energy of 0.64eV/atom.

First-Principles Study of Impurity Segregation in Edge Dislocations in Si T.Kaplan, F.Liu, M.Mostoller, M.F.Chisholm, V.Milman: Physical Review B, 2000, 61[3], 1674-6