Abstract
Using ab initio total energy calculations, we investigated the structural and electronic properties of reconstruction defects, or antiphase defects, in the core of a 30° partial dislocation in silicon and gallium arsenide. In GaAs, we identified two different reconstruction defects in the dislocation cores, corresponding to a Ga undercoordinated atom, and an As undercoordinated atom. Formation energies of these reconstruction defects were compared to experimental results on the concentration of electrically active centers in deformed semiconducting materials.
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