Modeling Bond-Dependent Kitaev-like interaction in 2D Edge-Sharing Tetrahedral Magnets: FeX (X=Te, Se)

[2608.13427] Modeling Bond-Dependent Kitaev-like interaction in 2D Edge-Sharing Tetrahedral Magnets: FeX (X=Te, Se) Skip to main content Search Submit Donate Log in Physics > Computational Physics arXiv:2608.13427 (physics) [Submitted on 13 Aug 2026 ( v1 ), last revised 27 Aug 2026 (this version, v2)] Title: Modeling Bond-Dependent Kitaev-like interaction in 2D Edge-Sharing Tetrahedral Magnets: FeX (X=Te, Se) Authors: Mengdong Li , Can Huangb , Bingjie Liu , Zhixin Liu , Yanfei Pan , Jiyu Fan , Chunlan Ma , Daning Shi , Yan Zhua View PDF HTML (experimental) Abstract: Bond-dependent magnetic interactions, exemplified by the Kitaev model, are known to arise from the interplay between spin-orbit coupling (SOC) and specific coordination geometries, but have so far been almost exclusively identified in edge-sharing octahedral systems. Whether such interactions persist in edge-sharing tetrahedral environments, characteristic of the parent compounds of iron-based superconductors, remains an open question. Here, we construct a Kitaev-like model for monolayer FeTe and FeSe and demonstrate the presence of a previously unrecognized bond-dependent Ising-type interaction, induced jointly by chalcogen-mediated SOC and the tetrahedral crystal-field geometry. A microscopic spin model for these bond-dependent interactions is derived via strong-coupling perturbation theory, and the strengths of the individual exchange terms are extracted by partitioning the magnetic anisotropy energy calculated using density functional theory across various collinear magnetic orders. We reveal that the Kitaev-like interaction dominates the magnetic anisotropy in FeTe, whereas in FeSe, it strongly competes with a single-ion anisotropy of opposite sign. The resulting noncollinear local anisotropy axes generate intrinsic single-site spin frustration, providing a microscopic mechanism for magnetic disorder that transcends isotropic exchange models. Our results establish edge-sharing tetrahedral magnets as a new platform for bond-dependent interactions and extend the scope of Kitaev physics beyond octahedral coordination. Comments: 40 pages, 20 figures Subjects: Computational Physics (physics.comp-ph) Cite as: arXiv:2608.13427 [physics.comp-ph] (or arXiv:2608.13427v2 [physics.comp-ph] for this version) https://doi.org/10.48550/arXiv.2608.13427 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Yan Zhu [ view email ] [v1] Thu, 13 Aug 2026 16:16:06 UTC (12,066 KB) [v2] Thu, 27 Aug 2026 09:40:34 UTC (13,845 KB) Full-text links: Access Paper: View PDF HTML (experimental) TeX Source view license Current browse context: physics.comp-ph < prev | next > new | recent | 2026-08 Change to browse by: physics References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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