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    Anion correlation induced nonrelativistic spin splitting in rutile antiferromagnets

    Siddhartha S. Nathan, Danilo Puggioni, Linding Yuan*, and James M. Rondinelli†

    • *Contact author: linding.yuan@northwestern.edu
    • †Contact author: jrondinelli@northwestern.edu

    Phys. Rev. Materials 10, 054404 – Published 7 May, 2026

    DOI: https://doi.org/10.1103/vd4d-cxml

    Abstract

    Many studies of nonrelativistic spin splitting (NRSS), or altermagnetism, have focused on idealized, ordered crystals, relying on symmetry-based approaches to identify candidate materials. Here, we theoretically investigate how local short-range ordering (SRO) influences NRSS of energy bands in partially ordered collinear antiferromagnetic iron oxyfluoride (FeOF). Using the cluster expansion method, we identify four nearly degenerate structures (energy difference ≤8meV per formula unit) that represent distinct snapshots of local plane-to-plane O/F correlations. Our density functional theory (DFT) results show robust NRSS along the Γ-M direction in all four structures, despite the absence of long-range order. The magnitude and character of the splitting depend sensitively on the specific direction of anion correlations, effects that are not fully captured in high-symmetry average structures. Notably, two configurations (Pmc21 and Pm) exhibit Γ-point spin splitting absent in ordered FeF2 and a virtual crystal approximation model of FeOF. We further predict distinct magneto-optical Kerr effect (MOKE) signatures, enabling experimental detection of SRO-driven electronic structure changes. These results highlight heteroanionic compounds as a promising design space for NRSS antiferromagnets, with experimentally synthesized FeOF already exhibiting a substantially higher Néel temperature (315 K) than FeF2 (79 K).

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    This article appears in the following collection:

    Altermagnetic and Related Materials

    Editors of Physical Review Materials are pleased to present the Collection on Altermagnetic and Related Materials, highlighting cutting-edge advances in theoretical and experimental identification of novel altermagnetic materials, their properties, and their potential applications. The Collection is being guest-edited by Kirill Belashchenko of the University of Nebraska-Lincoln (USA), Cheng Song of Tsinghua University (China), and Peter Wadley of The University of Nottingham (UK). Every article published in this collection underwent a rigorous peer review process, adhering to the same high standards applied to all papers. The Physical Review Materials editorial team managed the peer review and made all editorial decisions.

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