DENSITY-FUNCTIONAL CALCULATIONS FOR RARE-EARTH ATOMS AND IONS

Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rar e-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quan tities is found for SIC calculations. Comparison with other calculatio nal methods shows that for a description of rare-earth elements SIC-RL SD competes well in accuracy with all of them, including the most accu rate quantum-chemical approach. This is important since the SIC calcul ation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort.