This technique was applied to the simulation of III-V semiconductor alloy clusters, surfaces and defects. The total energy of the system was calculated by using a newly developed tight-binding parametrization of the  ab initio  band structures of bulk alloys and their pure components. Non-local binding in the lattice was compensated by pair-wise repulsion in order to reproduce the  ab initio  total energies. The method was used to study small GamAsn clusters, the (110) GaAs surface, and an As vacancy in bulk GaAs. Good agreement with previous studies and with experimental data was found in each case.

Y.P.Feng, C.K.Ong, H.C.Poon, D.Tománek: Journal of Physics - Condensed Matter, 1997, 9[21], 4345-64