Core spectra of lanthanides: a first-principles calculation

Abstract

Energies of excited states which are relevant to the core spectroscopies are calculated without use of adjustable parameters. Spherical intra-atomic contributions are evaluated in the framework of Dirac-Slater theory. The non-spherical intra-atomic part for La is taken into account separately by an intermediate-coupling multiplet calculation. The effects of conduction electron screening and hybridisation are calculated in a cluster approximation. The authors find that these effects are important for the relative energetic position of fn and fn+1 final-state configurations. Results are given for La and Ce.