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arXiv · 2501.15961

Spin fluctuations steer the electronic behavior in the FeSb$_{3}$ skutterudite

Enrico Di Lucente·Flaviano José dos Santos·Nicola Marzari
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Abstract

Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb$_{3}$ 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, resembling a Luttinger-compensated ferrimagnet. Mapping the electronic structure to a Heisenberg Hamiltonian fails to explain the low N\'eel temperature ($\lesssim$10 K), suggesting that factors such as stoichiometry and magnetic exchange frustration may play an important role, calling for more detailed experimental investigations.

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Enrico Di Lucente, Flaviano José dos Santos, Nicola Marzari. 2025-01-27. Spin fluctuations steer the electronic behavior in the FeSb$_{3}$ skutterudite. https://arxiv.org/abs/2501.15961

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