journal article·2022-03-16Open access

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

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

Physical Review B· Volume 105· Issue 11

Abstract

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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Research context

OpenAlex topics: Rare-earth and actinide compounds · Physics of Superconductivity and Magnetism · Iron-based superconductors research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Center for Correlated Electron Systems, Institute for Basic Science (IBS), Seoul 08826, Korea

Materials Physics and Application Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Institute for Materials Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Funding

U.S. Department of Energy · National Nuclear Security Administration · Los Alamos National Laboratory · Institute for Basic Science in Korea

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