DFT+DMFT study of dopant effect in a heavy fermion compound CeCoIn5

TL;DR

This study combines DFT and DMFT to investigate how doping affects the electronic properties and heavy quasiparticle behavior in CeCoIn5, revealing asymmetric mass renormalization and doping-dependent coherence temperatures.

Contribution

It introduces a novel combined DFT+DMFT approach to analyze dopant-induced inhomogeneity effects in a heavy fermion compound.

Findings

Doping causes variation in hybridization strength.

Asymmetric mass renormalization observed in calculations.

Dopant type influences the development of heavy quasiparticle states.

Abstract

We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization between Ce-4fand conduction electrons is introduced to impose the inequivalent Ce atoms with respect to the dopant. From the DFT to the DFT+DMFT results, we demonstrate a variation of the hybridization strength depending on the hole or electron doping. A drastic asymmetric mass renormalization could be reproduced in the DFT+DMFT calculation. Finally, the calculated coherence temperature reflects the different development of the heavy quasiparticle states, depending on the dopant.