Atomistic lattice calculations are reported of the energetics associated with the formation of oxygen interstitial defects in La2CuO4, Nd2CuO4, LaNdCuO4, and YBa2Cu3O6. The location and charge state of the additional oxygen are considered and hole-interstitial association energies estimated. The last of these varies considerably from system to system. The implications for the high-Tc behaviour of these materials, including the effects of fluorination on La2CuO4 and Nd2CuO4, are discussed in detail.
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Allan et al. (1994) studied this question.
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