Electronic structure of oxygen-doped gallium arsenide

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Using a multiple-scattering X alpha molecular cluster model, the authors studied the electronic structure of GaAs:OAs, including +or-5% symmetric relaxations of the nearest-neighbour atoms. Their results indicate that the oxygen impurity introduces a non-degenerate a1 energy level in the crystal band gap. Their calculation leads to the conclusion that the oxygen impurity provokes an inward relaxation of the neighbouring atoms, and that Jahn-Teller distortions are not to be expected.