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    Bright excitonic insulator state in TlAs(CH3)2 and TlSb(CH3)2 from first-principles many-body perturbation theory

    Yushuo Xu, Dongyue Sun, Baibiao Huang, Ying Dai*, and Wei Wei†

    • *Contact author: daiy60@sdu.edu.cn
    • †Contact author: weiw@sdu.edu.cn

    Phys. Rev. B 112, 165117 – Published 14 October, 2025

    DOI: https://doi.org/10.1103/ws63-d7fg

    Abstract

    In condensed matter physics, the excitonic insulator (EI) state represents an exotic macroscopic quantum coherent phase, which, however, remains elusive. In this work, we reveal that bright EI is likely to be realized in TlX(CH3)2 (X=As, Sb) as a quantum spin Hall insulator (QSHI), based on the first-principles many-body perturbation theory. In particular, we highlight that the weakened dielectric screening due to the strong spin-orbit coupling (SOC) enhances the exciton binding energy (Eb), and the anomalous inverse quasiparticle (QP) correction suppresses the band gap (Eg) broadening. In the light of these two factors, the band dispersion can be dramatically altered, and the linear scaling relation between Eb and Eg can be successfully broken, paving the way for the excitonic instability and the possible formation of EI. It is of importance that ground-state bright excitons can provide direct spectroscopic evidence for excitonic condensation. Our results present a paradigm for EI formation that directly couples to light and enables ways for the experimental detection of EI.

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