2026-06-01T15:08:34Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:8dhnc-d7064 2026-02-26T16:36:06Z openaire_data community-mcarchive

Enrico, Di Lucente Flaviano José, dos Santos Enrico, Di Lucente Flaviano José, dos Santos Nicola, Marzari 2026-02-03 <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> application/zip text/plain https://doi.org/10.24435/materialscloud:34-sg oai:materialscloud.org:8dhnc-d7064 mcid:2026.34 eng Materials Cloud https://doi.org/10.1103/lyy4-cmf6 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:wg-as info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode magnetism condensed matter physics first-principles simulations special quasi random structures paramagnetism spin fluctuations Heisenberg model Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite info:eu-repo/semantics/other