Ab Initio Calculation of Crystalline Electric Fields and Kondo Temperatures in Ce-Compounds

摘要

We have calculated the band-$f$ hybridizations for Ce$_x$La$_{1-x}$M$_3$compounds ($x=1$ and $x\rightarrow 0$; M=Pb, In, Sn, Pd) within the localdensity approximation and fed this into a non-crossing approximation for theAnderson impurity model applied to both dilute and concentrated limits. Ourcalculations produce crystalline electric field splittings and Kondotemperatures with trends in good agreement with experiment and demonstrate theneed for detailed electronic structure information on hybridization to describethe diverse behaviors of these Ce compounds.