Site-order-controlled projection of spin-orbit-coupled responses in Bi-substituted garnets
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 . 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 spectral weight near the conduction edge. The SOC-sensitive observables respond much more strongly: The effective [111]-projected magnetic anisotropy energy (MAE) density 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.