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arXiv · 2605.14248

Strong electron correlations and ligand hybridization for altermagnetism

Byungkyun Kang·Anderson Janotti·Dai Q. Ho·Myoung-Hwan Kim·Chul Hong Park·Sangkook Choi·Mark R. Pederson·Eunja Kim
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Abstract

Spin-band splitting is a hallmark of altermagnetism, intrinsically linked to magnetic ordering driven by electron correlations. However, recent inconsistencies in the detection of altermagnetism in strongly correlated altermagnet candidates have cast doubt on the robustness of this phenomenon and its dependence on many-body effects. Here, density functional theory combined with dynamical mean-field theory (DFT+DMFT), we dissect the electronic origins of altermagnetism in three prototypical candidates: MnF$_2$, MnTe, and RuO$_2$. In MnF$_2$, we identify pronounced local electron correlations within Mn-3$d$ states and uncover a distinct Mott gap in the visible range. The strong correlations markedly localize the Mn-3$d$ electrons, leading to a narrowing of the spin-resolved bandwidth and, consequently, a suppression of spin-band splitting. By contrast, MnTe provides an ideal platform for altermagnetism, exhibiting substantial local Mn-3$d$ magnetic moments due to the strong correlations and pronounced spin-band splitting, enabled by robust Mn-3$d$--Te-5$p$ orbital hybridization. RuO$_2$ manifests as a Pauli paramagnet with vanishing local moments, even in its antiferromagnetic phase. Nonetheless, it exhibits significant spin-band splitting, indicative of itinerant altermagnetic behavior. Our results reveal that both strong local electron correlations and judicious ligand selection to promote orbital hybridization are key prerequisites to realizing altermagnetism in strongly correlated systems. These insights pave the way for the rational design and discovery of novel altermagnetic materials.

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Byungkyun Kang, Anderson Janotti, Dai Q. Ho, Myoung-Hwan Kim, Chul Hong Park, Sangkook Choi, Mark R. Pederson, Eunja Kim. 2026-08-27. Strong electron correlations and ligand hybridization for altermagnetism. https://arxiv.org/abs/2605.14248

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