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arXiv · 2108.11008

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

Hong Chul Choi·Eric D. Bauer·Filip Ronning·Jian-Xin Zhu
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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.

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Hong Chul Choi, Eric D. Bauer, Filip Ronning, Jian-Xin Zhu. 2021-08-25. DFT+DMFT study of dopant effect in a heavy fermion compound CeCoIn5. https://doi.org/10.1103/physrevb.105.115121

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