Band calculation for Ce-compounds on the basis of dynamical mean field theory

Osamu Sakai, Yukihiro Shimizu, Yasunori Kaneta

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28 Citations (Scopus)


The band calculation scheme for f electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCAf2v', which includes the correct exchange process of the f1 → f 2 virtual excitation as the vertex correction to the non-crossing approximation (NCA) for the f1 → f0 fluctuation. This method leads to the correct magnitude of the Kondo temperature, TK, and makes it possible to carry out quantitative DMFT calculation including the crystalline field (CF) and the spin-orbit (SO) splitting of the self-energy. The magnetic excitation spectra are also calculated to estimate TK. It is applied to Ce metal and CeSb at T = 300K as the first step. In Ce metal, the hybridization intensity (HI) just below the Fermi energy is reduced in the DMFT band. The photo-emission spectra (PES) have a conspicuous SO side peak, similar to that of experiments. TK is estimated to be about 70K in γ-Ce, while to be about 1700K in α-Ce. In CeSb, the double-peak-like structure of PES is reproduced. The HI is enhanced just at the Fermi energy in the DMFT band of CeSb. Therefore, TK ∼ 60 K, which is comparable to but slightly larger than the experimental value, is obtained.

Original languageEnglish
Pages (from-to)2517-2529
Number of pages13
JournalJournal of the Physical Society of Japan
Issue number9
Publication statusPublished - 2005 Sept


  • Band theory
  • Ce metal
  • Ce-pnictides
  • Dynamical mean field theory


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