Atomic scale simulation techniques based on energy minimization have been applied to study the structure and defect chemistry of a range of orthorhombic Y_1-xPr_xBa₂Cu₃O_6.5 (x=0, 0.25, 0.5, 0.75, and 1) compounds. The technological significance of the Y_1-xPr_xBa₂Cu₃O_6.5 and related high temperature superconductors has been reviewed. The efficiency of the model has been demonstrated through comparison of the predictions with previous experimental and theoretical results. A number of divalent and trivalent defects have been dissolved into the Cu²⁺ (or Ba²⁺) and Y³⁺ (or Pr³⁺) sublattices respectively. The calculated solution and binding energies demonstrate a systematic variation as a function of the praseodymium content.

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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. Intrinsic defect mechanisms and dopant substitution in RBa₂Cu₃O_6.5 (R=Y, Al and Ho)