Phys. Rev. Lett. 78, 939–942 (1997)Ab Initio Calculation of Crystalline Electric Fields and Kondo Temperatures in Ce CompoundsReceived 25 April 1996; published in the issue dated 3 February 1997 We have calculated the band- f hybridizations for CexLa1-xM3 compounds ( x = 1 and x→0; M = Pb,In,Sn,Pd) within the local density approximation and fed this into a noncrossing 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. © 1997 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.78.939
DOI:
10.1103/PhysRevLett.78.939
PACS:
75.30.Mb, 71.27.+a, 75.10.Dg
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