ArticleScientific reports2026
Expanded Heisenberg Hamiltonians from a Mn/Bi DFT+U study on hexagonal antiferromagnet CaMn
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The manganese pnictide CaMn[Formula: see text]Bi[Formula: see text] exhibits narrow-gap antiferromagnetism with Mn atoms arranged in a puckered honeycomb structure, and is currently a promising candidate for ultra-fast light control of AFM states. In this paper, we perform a detailed study of the magnetic properties of CaMn[Formula: see text]Bi[Formula: see text] using density functional theory (DFT) combined with the Hubbard U correction and spin-orbit coupling, which accurately describe the magnetic configurations. In DFT+U approach, we apply an on-site U not only to Mn-3d orbitals but also to Bi-6p ones to improve the description of Mn–Bi hybridization and the small SOC-driven gap. We show that a standard Heisenberg spin model is insufficient to describe these magnetic excitations, and an extended model accurately describes these using local on-site magnetization terms, linked to the Néel vector and inspired by Hubbard-model physics. We further investigate the role of the spin-orbit coupling, and find that the magnetic anisotropy of CaMn[Formula: see text]Bi[Formula: see text] shows an easy plane, with the preferred magnetization direction being exchanged between axes in the plane by applying small strain values. This strain-tunable magnetization, driven by the interplay between spin-orbit interactions and lattice distortions, highlights the potential for controlling magnetic states in Mn-pnictides for future applications in spintronic and magneto-optical devices.
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