Crystal field in rare earth intermetallics with CsCl structure

Abstract

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.