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We have used the Green's-function technique to carry out electronic-structure and total-energy calculations for the gallium vacancy in GaAs and for the nearest-neighbor (arsenic vacancy)-(arsenic antisite) pair which results when an adjacent arsenic atom hops over and fills the gallium vacancy. The results are interpolated with a tight-binding model for intermediate positions of the moving arsenic atom. The system shows bistability and metastability, and seems to describe many properties of the EL 2 center.
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Baraff et al. (1985) studied this question.
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