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    Fully first-principles approach in studying topological magnons

    Xiaoqiang Liu1,2, Ji Feng2,3,*, Zhenhua Qiao1,2,†, and Qian Niu1

    • 1International Centre for Quantum Design of Functional Materials and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, China
    • 2Hefei National Laboratory, Hefei 230088, China
    • 3International Center for Quantum Materials, School of Physics, Peking University, Beijing 100871, China

    • *Contact author: jfeng11@pku.edu.cn
    • †Contact author: qiao@ustc.edu.cn

    Phys. Rev. B 113, 184423 – Published 6 May, 2026

    DOI: https://doi.org/10.1103/z56c-99rt

    Abstract

    We develop a fully first-principles approach for topological magnons within the framework of time-dependent density functional perturbation theory. Spin dynamics equations are accurately solved to obtain magnon energies and corresponding density fluctuations. We demonstrate that magnon wave function can be expressed by a collection of perturbed electronic wave functions obtained from the decomposition of density fluctuation, enabling direct calculation of magnonic quantities including Berry curvature and Chern number. As a concrete example, we show that monolayer CrI3 can host topological magnons driven by spin-orbit coupling. Our model-free approach paves the way for comprehensive studies of topological magnons in real materials.

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