Shivalika Sharma^1*, Liviu Chioncel^2,3, Igor Di Marco^1,4*

1 Institute of Physics, Nicolaus Copernicus University, 87-100 Toruń, Poland

2 Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany

3 Augsburg Center for Innovative Technologies, University of Augsburg, 86135 Augsburg, Germany

4 Department of Physics and Astronomy, Uppsala University, Uppsala 751 20, Sweden

* Corresponding authors emails: shivalika.sharma@umk.pl, igor.dimarco@umk.pl

DOI10.24435/materialscloud:t7-7p [version v1]

Publication date: May 23, 2025

How to cite this record

Shivalika Sharma, Liviu Chioncel, Igor Di Marco, Exploring strong electronic correlations in the breathing kagome metal Fe₃Sn, Materials Cloud Archive 2025.82 (2025), https://doi.org/10.24435/materialscloud:t7-7p

Description

Kagome metals have emerged as pivotal materials in condensed matter physics due to their unique geometric arrangement and intriguing electronic properties. Understanding the origin of magnetism in these materials, particularly in iron rich Fe-Sn binary compounds like Fe₃Sn, holds a significant importance, as they represent potential candidates for permanent magnets with a high Curie temperature and a strong magnetic anisotropy. In the present study, we employ density-functional theory and dynamical mean-field theory to analyze the electronic structure and magnetic properties of Fe₃Sn. Our investigation reveals the presence of several nearly-flat bands and Weyl nodes at low excitation energies. The inclusion of local correlation effects is shown to push these features even closer to the Fermi energy, which may be important for their manipulation via external stimuli. Regarding magnetism, the Hubbard-like interaction leads to an increase of orbital polarization at the expenses of a minor reduction of the spin moment. The magnetic anisotropy energy exhibits a strong dependence on the particular choice of the Coulomb interaction parameters. Additionally, our detailed analysis of the interatomic exchange interactions indicates a significant contribution from the antisymmetric exchange, i.e. the Dzyaloshinskii-Moriya interaction, which showcases the existence of magnetic chirality in the system. Overall, our investigation highlights a strong interplay between the flat bands near the Fermi level, the local Coulomb interaction and the triangular geometry of the lattice, which plays a crucial role in driving the magnetic properties of this material.

Materials Cloud sections using this data

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File name	Size	Description
archive.zip MD5md5:f2e237fce5d6f0e7ef98dc460f233bdd	1.3 MiB	Contains the structural input and resulting data (output, PDOS, Jij, DMI) from RSPt calculations using DFT, DFT+U, and DFT+DMFT methods

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Keywords

kagome metal flat-band magnetism DFT+DMFT electronic structure Dzyaloshinskii-Moriya interaction (DMI)