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    Site-order-controlled projection of spin-orbit-coupled responses in Bi-substituted garnets

    Han Li1, Shixin Yu1, Feng Wang1, Shuting Yang1, Zhuo Li1, Wang Luo1, Ihor I. Syvorotka2,3, Qiye Wen1, Huaiwu Zhang1 et al.

    Ding Zhang4 and Qinghui Yang1,*

    • *Contact author: yangqinghui@uestc.edu.cn

    Phys. Rev. B 114, 094425 – Published 19 August, 2026

    DOI: https://doi.org/10.1103/cgy9-nntp

    Abstract

    Atomic ordering provides a route to modify local symmetry at fixed composition, but its influence on spin-orbit-coupled (SOC) responses remains difficult to separate from accompanying structural and electronic changes. Here, we use first-principles calculations to examine five Bi/Y occupation patterns in fixed-composition (Y0.5Bi0.5)3Fe5O12. Reversing the site-order polarity leaves the equilibrium volume, band-gap scale, broadband manifold, and diagonal dielectric response nearly unchanged, while changing the distributions of Fe-centered projected density of states spectral centroids and the Bi−6p/Fe−3d spectral weight near the conduction edge. The SOC-sensitive observables respond much more strongly: The effective [111]-projected magnetic anisotropy energy (MAE) density K varies approximately linearly with the site-order parameter and changes sign near the occupation-balanced configuration, whereas the off-diagonal dielectric tensor and the resulting Kerr and Faraday spectra change markedly. These results establish site order as a fixed-composition control variable for reversing magnetic anisotropy and reshaping magneto-optical response without substantially altering the average structural or electronic framework.

    Physics Subject Headings (PhySH)

    Corrections

    5 October, 2026

    Correction: A missing affiliation for the seventh author has been added. The subsequent affiliation has been renumbered.

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