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Intrinsic defect mechanisms and dopant substitution in RBa2Cu3O6.5 (R=Y, Al and Ho)

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


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 RBa2Cu3O6.5 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 (Tc) have been correlated suggesting that the superconducting properties of RBaCuO are related to the local structural and electronic environment.


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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 17:14
Revised:   2009-06-07 00:44