Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite

DOI

<p>Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb3 skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional theory calculations. We identify multiple magnetic and charge-disproportionated configurations, with an antiferromagnetic metallic ground state. Paramagnetic fluctuations modeled through a special quasirandom spin structure open a 61 meV gap, consistent with experiments. This state features non-degenerate spin channels and band-avoided crossings, hinting at a potential altermagnetic transition with topological features. Mapping the electronic structure to a Heisenberg Hamiltonian fails to explain the low Néel temperature (10 K), highlighting the role of magnetic exchange frustration and the need for more in-depth experimental investigations.<br><br>This dataset contains first-principles calculations supporting the study <em>“Spin fluctuations steer the electronic behavior in the FeSb₃ skutterudite”</em>. It includes linear-response Hubbard parameters, phonon dispersions, electronic band structures, special quasirandom structures modeling of paramagnetism, and magnetic exchange interactions for FeSb₃. The data document how spin fluctuations stabilize the structure, open a small electronic gap, and strongly affect magnetic energetics.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:34-sg
Related Identifier https://doi.org/10.1103/lyy4-cmf6
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:wg-as
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:8dhnc-d7064
Provenance
Creator Enrico, Di Lucente; Flaviano José, dos Santos; Nicola, Marzari
Publisher Materials Cloud
Contributor Enrico, Di Lucente; Flaviano José, dos Santos
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain
Discipline Materials Science and Engineering