First-principles-based search for emergent topological spin textures in transition-metal dichalcogenide monolayers

Abstract Topological spin textures such as skyrmions and bimerons offer rich physical functionalities and strong potential for future spin-based technologies. Identifying materials that host such emergent magnetic states, however, remains challenging due to the complex interplay between microscopic magnetic interactions and large-scale spin textures. Here, using a multiscale first-principles discovery framework, we identify a broad class of two-dimensional materials that stabilize nontrivial spin textures. The framework integrates relativistic density functional theory, magnetic force theory, and atomistic spin-dynamics simulations, enabling a direct connection between electronic interactions and emergent magnetic textures and allowing efficient screening of systems with large magnetic unit cells and competing exchange interactions. Applying this approach, we systematically screen 312 monolayer transition-metal dichalcogenides across 1T and 2H phases of 3 d , 4 d , and 5 d transition metals. We uncover a diverse set of emergent spin textures, including skyrmions, bimerons, and complex domain states, and clarify their distinct stabilization mechanisms driven by exchange interactions, Dzyaloshinskii-Moriya interactions, and magnetic frustration. These results identify promising candidate materials for topological spin textures and establish a transferable computational framework for accelerating materials discovery of complex magnetic states in two dimensions.