Abinitio modeling of hybrid magnetic heterostructures

We investigate relativistic magnetic interactions in CrI3-WTe2 heterostructures, with particular focus on twisted bilayer configurations. Through systematic first-principles calculations of magnetic exchange parameters, Dzyaloshinskii-Moriya interactions, and magnetocrystalline anisotropy, we reveal how interlayer coupling and twist angles fundamentally modify magnetic ordering in these van der Waals systems. In twisted configurations, moiré superlattices give rise to emergent magnetic textures, demonstrating the profound interplay between structural geometry and relativistic spin interactions. Our results establish design principles for engineering magnetic properties in 2D heterostructures through twist angle control. These calculations are enabled by GROGU, a Python-based computational tool we developed for efficient determination of magnetic interactions in large systems.