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

Physical review(2022)

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摘要
We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermion ${\mathrm{CeCoIn}}_{5}$ 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 $\mathrm{DFT}+\mathrm{DMFT}$ 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 $\mathrm{DFT}+\mathrm{DMFT}$ calculation. Finally, the calculated Kondo temperature reflects the different development of the heavy quasiparticle states, depending on the dopant.
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