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 NCAf2vc
(noncrossing approximation including the f2 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 f1→f0,f2 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.}Comment: 12 pasges, 13 figure