Band Calculation for Ce-Compounds on the basis of Dynamical Mean Field Theory

Search this Article

Author(s)

Abstract

The band calculation scheme for ƒ 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 NCAƒ^2v', which includes the correct exchange process of the ƒ^1→ƒ^2 virtual excitation as the vertex correction to the non-crossing approximation (NCA) for the ƒ^1→ƒ^0 fluctuation. This method leads to the correct magnitude of the Kondo temperature, T_K, 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 T_K. 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. T_K 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, T_K〜60K, which is comparable to but slightly larger than the experimental value, is obtained.

Journal

  • Journal of the Physical Society of Japan

    Journal of the Physical Society of Japan 74(9), 2517-2529, 2005-09-15

    The Physical Society of Japan (JPS)

References:  81

Codes

  • NII Article ID (NAID)
    110002245739
  • NII NACSIS-CAT ID (NCID)
    AA00704814
  • Text Lang
    ENG
  • Article Type
    ART
  • ISSN
    00319015
  • NDL Article ID
    7439544
  • NDL Source Classification
    ZM35(科学技術--物理学)
  • NDL Call No.
    Z53-A404
  • Data Source
    CJP  NDL  NII-ELS 
Page Top