Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

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.

Direct observation of heavy quasiparticles in the Kondo-lattice compound CeIn3

“…16 Interestingly, however, we find that the spectral intensities of both with weak spectral intensities. Those results agree well with the calculations 26 , where bands α, β, γ exhibit obvious hybridizations with f bands.…”

“…Previously, dHvA experiments, calculations and ACAR results 18,19,26,27 all indicate that there are three pronounced FS sheets for CeIn3. One electron pocket is centred at the R point, the other two centred at the Γ point (one electron and one hole).…”

“…1(d) and those from dHvA. Previous dHvA experiments and related calculation results 19,26,27 indicate that the dHvA frequency for the pressured paramagnetic (PM) CeIn3 is about…”

Pressure-driven4flocalized-itinerant crossover in heavy-fermion compoundCeIn3: A first-principles many-body perspective

“…It was proposed that the pairing mechanism in the pressure-induced superconducting state is likely related to the magnetic fluctuations 22 , so that CeIn 3 has been regarded as one of the best tentative compounds to study the interplay between magnetic ordering and superconductivity. Many efforts have been done to investigate the change of its low temperature (T < T N ) electronic and magnetic structures under pressure up to 10 GPa via the ARPES, de Haas-van Alphen (dHvA) experiments 23-28 , 115 In nuclear quadrupole resonance (NQR) spectroscopy [29][30][31][32][33][34] , and theoretical calculations [35][36][37][38][39][40] , etc. Until now its P − T magnetic phase diagram at low temperature and low pressure regime arXiv:1606.03367v2 [cond-mat.str-el] 16 Aug 2016 has been well established.…”

Probing the Fermi surface by positron annihilation and Compton scattering

“…This conclusion has, however, been challenged by recent (dynamical mean field theory, DMFT) calculations. 66 …”