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    Correlation-driven topological band inversion in VSe2

    Yi Sheng Ng1, Turgut Yilmaz2,3,*, Anil Rajapitamahuni4, Asish Kundu4, Elio Vescovo4, Boris Sinkovic3, Hui-Qiong Wang2, and Jin-Cheng Zheng2,†

    • *Contact author: turgut.yilmaz@xmu.edu.my
    • †Contact author: jczheng@xmu.edu.my

    Phys. Rev. B 112, 235106 – Published 1 December, 2025

    DOI: https://doi.org/10.1103/38pr-lkrl

    Abstract

    Recent spectroscopic studies have uncovered topological surface states and band inversion in 1T−VSe2, positioning this material at the intersection of correlated electron physics and nontrivial band topology. While previous interpretations attribute these features to surface strain, the microscopic origin of the topological band structure remains unresolved. Here, we present an alternative explanation based on electronic correlations, showing that a negative effective Hubbard interaction (Ueff < 0) applied to the Se 4p orbitals can reproduce the experimentally observed band inversion at both the Γ and M points. Using density functional theory (DFT) calculations with orbital-selective interactions, we demonstrate that this approach naturally gives rise to topological surface states without invoking structural distortions. Our results highlight the crucial role of ligand orbital correlations in shaping band topology and provide a novel framework for understanding and engineering topological phases in chalcogenide-based quantum materials.

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