Crystal field levels in lanthanide systems

Crystal field levels in lanthanide compounds have been calculated by first- principles theory, combining the strength of the standard model for rare ea rths in treating the localized 4f electrons and the power of Density Functi onal Theory in describing the, weakly correlated, delocalized, electrons. T he stability of our calculations has been checked against changes of the co nstraints in the Full Potential-LMTO implementation. The assumption of weak 4f-4f inter-atomic interactions has also been checked by means of supercel l calculations. Suggestions for the treatment of magnetic systems on a simi lar basis are given. (C) 2001 Elsevier Science BN. All rights reserved.