Irradiation of GaAs:C produces C-related defects called C(1) centres. These are analysed using first-principles theory. The authors find that the stable defect has C 3v symmetry, in agreement with FTIR results, but two obvious models, one with As i lying at an anti-bonding site to C As and the other with the interstitial anti-bonding to an on-site Ga neighbour, are unstable. They find that the interstitial displaces one of the Ga atoms bonded to C As into a bond-centred configuration, leaving As i as an anti-site defect. The calculated vibrational modes of this structure are in reasonable agreement with the observed ones.
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Jones et al. (1992) studied this question.
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