David W. Tam¹, Nicola Colonna^2,3*, Fatima Alarab⁴, Vladimir Strocov⁴, Dariusz Jakub Gawryluk⁵, Ekaterina Pomjakushina⁵, Michel Kenzelmann¹

1 Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute (PSI), CH-5232 Villigen, Switzerland

2 Laboratory for Materials Simulations, Paul Scherrer Institute (PSI), CH-5232 Villigen, Switzerland

3 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute (PSI), CH-5232 Villigen, Switzerland

4 Photon Science Division, Paul Scherrer Institut (PSI), CH-5232 Villigen, Switzerland

5 Laboratory for Multiscale Materials Experiments, Paul Scherrer Institute (PSI), CH-5232 Villigen, Switzerland

* Corresponding authors emails: nicola.colonna@psi.ch

DOI10.24435/materialscloud:zc-45 [version v1]

Publication date: Dec 19, 2023

How to cite this record

David W. Tam, Nicola Colonna, Fatima Alarab, Vladimir Strocov, Dariusz Jakub Gawryluk, Ekaterina Pomjakushina, Michel Kenzelmann, Flat-band hybridization between f and d states near the Fermi energy of SmCoIn₅, Materials Cloud Archive 2023.196 (2023), https://doi.org/10.24435/materialscloud:zc-45

Description

We present high-quality angle-resolved photoemission (ARPES) and density functional theory calculations (DFT+U) of SmCoIn₅. We find broad agreement with previously published studies of LaCoIn₅ and CeCoIn₅, confirming that the Sm 4f electrons are mostly localized. Nevertheless, our model is consistent with an additional delocalized Sm component, stemming from hybridization between the 4f electrons and the metallic bands at “hot spot” positions in the Brillouin zone. The dominant hot spot, called γz, is similar to a source of delocalized f states found in previous experimental and theoretical studies of CeCoIn₅. In this work, we identify and focus on the role of geometric frustration in exploring the relationship between heavy quasiparticles and the magnetically ordered ground state of SmCoIn₅. Specifically, we find a globally flat band consisting of Co 3d_xy/3d_z2 orbital states near E = −0.7 eV, indicating a general role for geometric frustration in the “115” family of materials. We also show that the delocalized Sm 4f states can hybridize directly with the Co 3d_xz/3d_yz orbitals, which occurs in our model at the Brillouin zone boundary point R in a band that is locally flat and touches the Fermi level from above. Our work identifies microscopic ingredients for additional magnetic interactions in the “115” materials beyond the RKKY mechanism, and strongly suggests that the Co d bands are an important ingredient in the formation of both magnetic and superconducting ground states.

Materials Cloud sections using this data

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Keywords

Heavy Fermions Kondo effect DFT+U MARVEL/P4 SNSF