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    Intrinsic High Chern Numbers in Two-Dimensional M2X2 Materials

    Zujian Dai1,2, Xudong Zhu2, and Lixin He1,2,3,*

    • *Contact author: helx@ustc.edu.cn

    Phys. Rev. Lett. 135, 256401 – Published 17 December, 2025

    DOI: https://doi.org/10.1103/ktgw-2wx2

    Abstract

    Despite sharing a common lattice structure, monolayer M2X2 compounds realize quantum anomalous Hall phases with distinct Chern numbers, a striking phenomenon that has not been fully explored. Combining first-principles calculations with symmetry analysis and tight-binding models, we identify two generic band-inversion mechanisms governed by the orbital composition and symmetry representations of 3d states near the Fermi level. When dxz and dyz orbitals dominate, a doubly degenerate Γ-point inversion yields C=1; otherwise, inversions occur along Γ−X and Γ−Y at four C4-related momenta, whose Berry-curvature contributions add to give C=2, distinct from scenarios relying on multiple band inversions at a single k point. The same mechanism consistently explains related two-dimensional systems, including LiFeSe, KTiSb, MgFeP, and Janus M2X2 derivatives. The mechanism provides practical guidance for screening and engineering tunable high-Chern-number insulators.

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