Anion correlation induced nonrelativistic spin splitting in rutile antiferromagnets
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 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 -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 ( and ) exhibit -point spin splitting absent in ordered 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 (79 K).
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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.