Ab initio local density functional cluster theory is used to investigate the structure, electronic and vibrational properties of two interstitial B complexes namely B Ga -As i and B As -As i , in GaAs. The authors findings support the split-interstitial model of Brozel and Newman. The calculated modes of the first defect are in good agreement with those observed and their isotope shifts are very well given. They also find that the defect formed on complexing with As i - , as in n-GaAs, has an occupied level close to E c and would not be stable in irradiated material.
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Jones et al. (1992) studied this question.
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