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

概要

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Band calculations for Ce compounds with the AuCu3-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} \rightarrow 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 CePd3 and CeRh3 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 CePd3 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 LaPd3 as the temperature increases, since the 4f band shifts to the high-energy side and the lifetime broadening becomes large.
2010-11-15