Recent development of DMFT band calculation for Ce compounds is reported. The auxiliary impurity Anderson model is solved by a method named NCAf2 vc, which can include the correct exchange process of f1 → f0, f2 fluctuation and also the crystalline field (CF) and spin-orbit splitting of self-energy. These are necessary features in the quantitative band theory for Ce compounds. The results of application on CeSb and CeP are presented. The double peaks structure in the photoemission spectra of these compounds is reproduced by the non-empirical calculation. The magnetic excitation spectra are also calculated. It is shown that the CF splitting energy is reversed in CeSb when the temperature decreases.
- Band calculation
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics