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Defect chemistry and clustering in Y1-xPrxBa2Cu3O6.5

Alexander Chroneos 1,2Ioannis L. Goulatis 3Ruslan V. Vovk 3Mykhaylo A. Obolenskii 3Alexander V. Bondarenko 3Nikos Kelaidis 2

1. Imperial College London, Department of Materials, London, United Kingdom
2. IMEL, NCSR Demokritos, Aghia Paraskevi, Athens 15310, Greece
3. Kharkov National University, 4 Svoboda Sq., Kharkov 61077, Ukraine


Atomic scale simulation techniques based on energy minimization have been applied to study the structure and defect chemistry of a range of orthorhombic Y1-xPrxBa2Cu3O6.5 (x=0, 0.25, 0.5, 0.75, and 1) compounds. The technological significance of the Y1-xPrxBa2Cu3O6.5 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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Presentation: Poster at E-MRS Fall Meeting 2006, Symposium K, by Alexander Chroneos
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-04-27 17:23
Revised:   2009-06-07 00:44