We have applied an atomic scale simulation technique based on classical ionic potentials to study the structure and defect chemistry of a range of orthorhombic RBa₂Cu₃O_6.5 compounds. The technological significance of the rare-earth cuprate superconductors has been briefly reviewed whereas the efficiency of the approach has been demonstrated through comparison of the predictions to previous experimental and theoretical results. The internal energies for the intrinsic defect reactions have been calculated. A number of divalent and trivalent defects have been dissolved into the Cu²⁺ and R³⁺ sublattices respectively. The calculated solution and binding energies demonstrate a systematic variation as a function of the cation dopant radius. Particular bond distances and the critical temperature (T_c) have been correlated suggesting that the superconducting properties of RBaCuO are related to the local structural and electronic environment.

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1. Excess conductivity of Y_0.95Pr_0.05Ba₂Cu₃O_7-x single crystals
2. Scattering processes of normal and fluctuating carriers in REBa₂Cu₃O_7-δ (RE=Y, Ho) single crystals with unidirectional twin boundaries
3. Defect chemistry and clustering in Y_1-xPr_xBa₂Cu₃O_6.5