Native acceptor centres were studied by using atomistic simulation techniques. A new set of interatomic potential parameters was developed which consisted of 2-body and 3-body terms. It was found that lattice, elastic and dielectric constants were well reproduced by the atomistic model. The calculated formation energies for vacancies, interstitials and antisites suggested that intrinsic disorder was dominated by antisites in the cation sub-lattice, followed by Schottky and Frenkel defects. The acceptor centre which was identified by Hall-effect measurements and electron paramagnetic resonance was found to be related to the delocalized hole that was shared by the four As neighbours which were bound to CdGe. Calculations for this centre yielded a binding energy of 0.13eV, in agreement with the experimental value of 0.15eV which was given by Hall-effect measurements. The calculations also indicated the magnitude of the lattice distortion which was introduced by this acceptor centre.

R.Pandey, M.C.Ohmer, J.D.Gale: Journal of Physics - Condensed Matter, 1998, 10[25], 5525-33