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

Abstract

Band calculations for Ce compounds with the AuCu3-type crystal structure were carried out on the basis of dynamical mean field theory (DMFT). The results of applying the calculation to CeIn3 and CeSn3 are presented as the second in a series of papers. The Kondo temperature and crystal-field splitting are obtained, respectively, as 190 and 390 K (CeSn3), 8 and 160 K (CeIn3 under ambient pressure), and 30 and 240 K (CeIn3 at a pressure of 2.75 GPa). Experimental results for the photoemission spectrum are reasonably well reproduced. In CeSn3, a Fermi surface (FS) structure similar to that obtained by a refined calculation based on the local density approximation (LDA) is obtained. In CeIn3, the topology of the FS structure is different from that obtained by the LDA calculation but seems to be consistent with the results of de Haas-van Alphen experiments. Cyclotron mass of the correct magnitude is obtained in both compounds. The experimental result for the angular correlation of the electron-positron annihilation radiation is reasonably well reproduced on the basis of the itinerant 4f picture. A band calculation for CeIn3 in the antiferromagnetic state was carried out, and it was shown that the occupied 4f state should have a very shallow level.