Band Calculations for Ce Compounds with AuCu$_{3}$-type Crystal Structure on the basis of Dynamical Mean Field Theory I. CePd$_{3}$ and CeRh$_{3}$

Osamu Sakai

doi:10.1143/JPSJ.79.114701

paper

Band Calculations for Ce Compounds with AuCu $_{3}$ -type Crystal Structure on the basis of Dynamical Mean Field Theory I. CePd $_{3}$ and CeRh $_{3}$

arXiv:1009.0327 · doi:10.1143/JPSJ.79.114701

Abstract

Band calculations for Ce compounds with the AuCu $_{3}$ -type crystal structure were carried out on the basis of dynamical mean field theory (DMFT). The auxiliary impurity problem was solved by a method named NCA $f^{2}$ vc (noncrossing approximation including the $f^{2}$ state as a vertex correction). The calculations take into account the crystal-field splitting, the spin-orbit interaction, and the correct exchange process of the $f^{1} \to f^{0}, f^{2}$ virtual excitation. These are necessary features in the quantitative band theory for Ce compounds and in the calculation of their excitation spectra. The results of applying the calculation to CePd $_{3}$ and CeRh $_{3}$ are presented as the first in a series of papers. The experimental results of the photoemission spectrum (PES), the inverse PES, the angle-resolved PES, and the magnetic excitation spectra were reasonably reproduced by the first-principles DMFT band calculation. At low temperatures, the Fermi surface (FS) structure of CePd $_{3}$ is similar to that of the band obtained by the local density approximation. It gradually changes into a form that is similar to the FS of LaPd $_{3}$ as the temperature increases, since the $4 f$ band shifts to the high-energy side and the lifetime broadening becomes large.}

12 pasges, 13 figures

Band Calculations for Ce Compounds with AuCu $_{3}$ -type Crystal Structure on the basis of Dynamical Mean Field Theory I. CePd $_{3}$ and CeRh $_{3}$

Abstract

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Cited by in corpus (3)

Band Calculations for Ce Compounds with AuCu3​-type Crystal Structure on the basis of Dynamical Mean Field Theory I. CePd3​ and CeRh3​

Abstract

References in corpus (7)

Cited by in corpus (3)

Band Calculations for Ce Compounds with AuCu $_{3}$ -type Crystal Structure on the basis of Dynamical Mean Field Theory I. CePd $_{3}$ and CeRh $_{3}$