BAND CALCULATIONS OF RARE-EARTH AND ACTINIDE COMPOUNDS

The energy band structures of several rare earth and actinide compounds are calculated self-consistently including spin-orbit interactions using an LAPW method with local density approximation. Measurements of the Fermi surfaces are now proceeding in several institutes for some of these calculated compounds. Calculated Fermi surfaces of YCu2, which is the reference material of CeCu2, have much correspondence with experimental results. But those of CeNi and LaNi are not in good agreement with the measurements. This disagreement even for LaNi implies that a more precise calculation is necessary beyond the muffin-tin approximation. The calculated band structures for YbB12, CeNiSn and related compounds give narrow gaps observed in experiments. © 1990.