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

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

1996-05-20

arxiv.org/abs/cond-mat/9605126v1

Phys. Rev. Lett. 78, 939 (1997)

Physics

Condensed Matter

13 pages(RevTeX), 3 Postscript figures

Scientific paper

10.1103/PhysRevLett.78.939

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 local density approximation and fed this into a non-crossing approximation for the Anderson impurity model applied to both dilute and concentrated limits. Our calculations produce crystalline electric field splittings and Kondo temperatures with trends in good agreement with experiment and demonstrate the need for detailed electronic structure information on hybridization to describe the diverse behaviors of these Ce compounds.

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