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

Osamu Sakai, Yukihiro Shimizu

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14 Citations (Scopus)


Band calculation for a series of Ce pnictides is carried out on the basis of dynamical mean field theory (DMFT). The auxiliary impurity problem is solved by a method named NCAf2vc, which includes the correct exchange process of the f1 → f0, f2 virtual excitation. The splitting of the self-energy due to the spin-orbit interaction and the crystalline field effect is also considered. The systematics of the singleparticle spectrum (SGS) such as the double-peak structure, show good correspondence with the experimental results of photoemission spectra (PES) at higher temperatures. At low temperatures, two types of solutions appear: one has an appreciable Kondo resonance peak at the Fermi energy and the other does not. The former leads to the metallic state and the latter to the localized state of the f electron with the Fermi surface of the La pnictides type. When the occupation number of (j = 5/2)Γ8 is large, the wave-number dependence of the 4f SGS becomes appreciable, while it is very weak in the (j = 5/2)Γ7-dominant occupation case. The angle-resolved PES, which is similar to that obtained from of experiments on CeP, is obtained in the Γ8-dominant case. The valence-fluctuation-like state is expected in CeN.

Original languageEnglish
Article number044707
JournalJournal of the Physical Society of Japan
Issue number4
Publication statusPublished - 2007 Apr


  • Band theory
  • Ce compounds
  • Ce monopnictides
  • CeAs
  • CeBi
  • CeN
  • CeP
  • CeSb
  • Dynamical mean field theory


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