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    Unraveling competing charge orders in monolayer VTe2

    Qiongru Wang, Fei Wang, and Chao-Sheng Lian*

    • *Contact author: cslian@zzu.edu.cn

    Phys. Rev. B 112, 245410 – Published 9 December, 2025

    DOI: https://doi.org/10.1103/ggfw-ypkp

    Abstract

    Multiple charge density waves (CDWs) are observed in monolayer VTe2, but its modulated lattice and electronic structures remain less explored. Here, we identify 4×4, 23 × 23, and related stripe CDW phases of monolayer VTe2 and clarify their relative stability using first-principles calculations. On top of a 4×4 star-of-David (soD) phase showing unstable zone-center optical phonon modes, we find two lower-energy 4×4 distorted soD phases, preserving (or breaking) threefold rotational symmetry and having nontrivial Z2 = 1 (or trivial) band topology, with simulated scanning tunneling microscopy patterns agreeing with experiments on samples with corresponding symmetry. We confirm their metallic CDW behaviors with distinct k-resolved gapping characters, and reveal the possible superimposition of a 4×1 stripe phase on the 4×4 order. The 23 × 23 phase featuring a continuous pattern of truncated triangle-shaped V clusters is less stable in energy than 4×4 phases, and behaves as a semimetal within semilocal functional, but as a small-gap semiconductor when including the nonlocal exchange interaction, in line with experiments. We further unravel the effects of charge doping and potential magnetic interactions on the energy sequence and precedence of different CDW phases. Our work provides important insights into the competing charge orders in monolayer VTe2, paving the way for future experiments and device designs.

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