Influence of Cr Intercalation on Magnetism in Cr_1+δTe₂: First-principles Calculations and Atomistic simulations

Self-intercalated chromium telluride (Cr_1+δTe₂) compounds have attracted growing attention in recent years due to their versatile magnetism, intriguing spin textures and unusual Hall effects. Experimentally, these properties are found to be highly sensitive to the Cr intercalation in the van der Waals (vdW) gap between the CrTe₂ layers. In this study, we focus on a theoretical understanding of the role that the intercalated Cr atoms play in determining the magnetic states in the chromium telluride system. By employing density functional theory calculations, we study how Cr intercalation influences the magnetic parameters of the system, such as the magnetic anisotropy energy and exchange coupling constant. These parameters also allow us to calculate the magnetic ordering temperature and coercive field through atomistic simulations. Our work may provide insight into the design of intercalated vdW magnets for spintronic applications.