Multiscale Modelling of Magnetic Anisotropy and Compensation Phenomena in DyCo₅

DyCo₅ is a rare-earth intermetallic compound exhibiting remarkably rich magnetic behavior, including magnetization compensation and a spin-reorientation transition. Using high-field (up to 14 T) magnetization measurements on high-quality single crystals, we uncover previously unreported features such as a large anisotropy of magnetization and a pronounced minimum of spontaneous magnetization near the compensation point. To explain these findings, we combine density-functional theory, dynamical mean-field theory, atomistic spin dynamics, and an effective spin model into a coherent multiscale framework. This approach captures the interplay between the Dy 4f and Co 3d moments that drives the temperature- and field-dependent evolution of anisotropy and magnetization. Our results provide a comprehensive microscopic picture of DyCo₅ and demonstrate the power of coupled experimental – theoretical analysis for understanding complex magnetic phenomena in rare-earth-transition-metal systems.