DFT+ DMFT study of dopant effects in the heavy-fermion compound CeCoIn5

Abstract

We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermion CeCoIn5 using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization between Ce-4f and 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 Kondo temperature reflects the different development of the heavy quasiparticle states, depending on the dopant. © 2022 American Physical Society.