Rw. Nunes et D. Vanderbilt, Models of core reconstruction for the 90 degrees partial dislocation in semiconductors, J PHYS-COND, 12(49), 2000, pp. 10021-10027
We compare the models that have been proposed in the literature for the ato
mic structure of the 90 degrees partial dislocation in the homopolar semico
nductors, silicon, diamond, and germanium. In particular, we examine the tr
aditional single-period and our recently proposed double-period core struct
ures. Ab initio and tight-binding results on the core energies are discusse
d, and the geometries are compared in the light of the available experiment
al information about dislocations in these systems. The double-period geome
try is found to be the ground-state structure for all three materials. We a
ddress boundary-condition issues that have been recently raised concerning
these results. The structures of point excitations (kinks, solitons, and ki
nk-soliton complexes) in the two geometries are also reviewed.