Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb 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 Néel temperature (10 K), suggesting that factors such as stoichiometry and magnetic exchange frustration may play an important role, calling for more detailed experimental investigations.

生成讲解博客的中文版本

生成AI智能校验的中文版本