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

TL;DR

This study applies dynamical mean field theory to calculate electronic structures of CeIn$_{3}$ and CeSn$_{3}$, successfully reproducing experimental spectra, Fermi surfaces, and effective masses, and exploring pressure effects and magnetic states.

Contribution

It introduces a DMFT-based band calculation method for Ce compounds with AuCu$_{3}$ structure, providing detailed insights into their electronic properties and pressure-dependent behavior.

Findings

Reproduces photoemission spectra accurately

Identifies Fermi surface structures consistent with experiments

Determines pressure effects on Kondo temperature and crystal-field splitting

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 results of applying the calculation to CeIn$_{3}$ and CeSn$_{3}$ 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 (CeSn$_{3}$), 8 and 160 K (CeIn$_{3}$ under ambient pressure), and 30 and 240 K (CeIn$_{3}$ at a pressure of 2.75 GPa). Experimental results for the photoemission spectrum are reasonably well reproduced. In CeSn$_{3}$, a Fermi surface (FS) structure similar to that obtained by a refined calculation based on the local density approximation (LDA) is obtained. In CeIn$_{3}$, 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 CeIn$_{3}$ in the antiferromagnetic state was carried out, and it was shown that the occupied 4f state should have a very shallow level.