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    Microscopic origin of the magnetic easy-axis switching in Fe3GaTe2 under pressure

    Jiaqi Li1,*, Shuyuan Liu2,*, Chongze Wang1,2, Fengzhu Ren1, Bing Wang1,†, and Jun-Hyung Cho1,2,‡

    • 1Joint Center for Theoretical Physics, School of Physics and Electronics, Henan University, Kaifeng 475004, China
    • 2Department of Physics and Research Institute for Natural Science, Hanyang University, 222 Wangsimni-ro, Seongdong-Ku, Seoul 04763, Republic of Korea

    • *These authors contributed equally to this work.
    • †Contact author: wb@henu.edu.cn
    • ‡Contact author: cho@henu.edu.cn

    Phys. Rev. B 112, 144428 – Published 15 October, 2025

    DOI: https://doi.org/10.1103/htht-2r5v

    Abstract

    The two-dimensional layered ferromagnet Fe3GaTe2, composed of a Te−FeI−FeII/Ga−FeI−Te stacking sequence, hosts two inequivalent Fe sites and exhibits a high Curie temperature and strong out-of-plane magnetic anisotropy, making it a promising platform for spintronic applications. Recent experiments have observed a pressure-induced switching of the magnetic easy axis from out-of-plane to in-plane near 10 GPa, though its microscopic origin remains unclear. Here, we employ first-principles calculations to investigate the pressure dependence of the magnetocrystalline anisotropy energy in Fe3GaTe2. Our results reveal a clear easy-axis switching at a critical pressure of approximately 10 GPa, accompanied by a sharp decrease in the magnetic moments arising from FeI and FeII atoms. As pressure increases, spin-up and spin-down bands broaden and shift oppositely due to band-dispersion effects, leading to a reduction in net magnetization. Simultaneously, the spin-orbit coupling (SOC) contribution from FeI, which initially favors an out-of-plane easy axis, diminishes and ultimately changes sign, thereby promoting in-plane anisotropy. The SOC contribution from the outer-layer Te atoms also decreases steadily with pressure, although it retains its original sign; this additional reduction further reinforces the in-plane magnetic easy axis. In contrast, FeII atoms continue to favor an out-of-plane orientation, but their contribution is insufficient to counterbalance the dominant in-plane preference at high pressure. These findings elucidate the origin of magnetic easy-axis switching in Fe3GaTe2 and provide insights for tuning magnetic anisotropy in layered materials for spintronic applications.

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