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

Osamu Sakai, Yukihiro Shimizu, Yasunori Kaneta

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

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
Volume74
Issue number9
DOIs
Publication statusPublished - 2005 Sep

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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