CRYSTAL-FIELD IN RARE-EARTH INTERMETALLICS WITH CSCL STRUCTURE

Electronic structure of rare earth intermetallics REX (RE = Y, Er; X = Rh, Cu, Ag, Zn and Mg) was calculated using the full potential LAPW method in the LDA (LSDA) approximation. The crystal field (CF) splittings of RE(3+) energy levels were obtained from the aspherical components of the self-consistent potential from the region inside the RE muffin-tin sphere as well as from the interstitial region. We show that the calculated CF parameters account for the experimentally observed trend in sign and even values of CF parameter A(4)(0)[r(4)]. AS the charge density of the whole crystal contributes to CF in general, we provide the discussion of contributions to CF from the different regions of REX crystals.