Atomic Scale Models for RBa2Cu3O6.5 and R1XPrXBa2Cu3O6.5 Compounds (R=Y and Lanthanides)

Alexander Chroneos,a, b Ioannis L. Goulatis,c Ruslan V. Vovkc

a Institute of Microelectronics, NCSR Demokritos, Aghia Paraskevi 15310, Greece.
Tel.: +30 210 6503113,
Fax: +30 210 6511723,
b Department of Materials, Imperial College, London SW7 2BP, United Kingdom
c Kharkov National University, 4 Svoboda Square, 61077 Kharkov, Ukraine

Atomic scale simulation techniques based on energy minimization have been employed to study the structural parameters of a range of orthorhombic RBa2Cu3O6.5 and R1XPrXBa2Cu3O6.5 compounds. The new interatomic potential parameters have been derived by simultaneously fitting to the known structural parameters of a range of oxides, such as Cu- O, R2O3, RBa2Cu3O6.5 and R1XPrXBa2Cu3O6.5, a total of 62 compounds. The technological significance of the rare-earth cuprate superconductors has been briefly reviewed, whereas the predictions have been compared with previous experimental and theoretical studies. For all compounds the derived data yields excellent agreement compared to the experimental results. The aim is to generate transferable potentials that can be applied as the basis for future theoretical studies of the defect chemistry of this important set of compounds.

Keywords: rare-earth oxides, lanthanides, cuprate superconductor, atomistic simulation