M. Divis et al., DENSITY-FUNCTIONAL CALCULATION OF THE CRYSTAL-FIELD INTERACTION IN RARE-EARTH CUPRATES, Physica. C, Superconductivity, 301(1-2), 1998, pp. 23-28
Examined is the nature of the crystal field (CF) interaction in rare e
arth (RE) cuprates using the ab initio calculations based on the local
density approximation to the treatment of one-electron crystal potent
ial. To calculate the electronic structure we used the full-potential
LAPW method (WIEN95 code). This approach, known to be inadequate for t
he 4th and 6th-order CF parameters in RE dioxides, is shown to provide
a rather good theoretical prediction for the sign as well as for the
magnitude of the 2nd order CF parameters in R2CuO4 and RBa2Cu3O7. (C)
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