Fully first-principles approach in studying topological magnons
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 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.