First-principles calculation and theoretical study of van der Waals magnets and their heterostructures

Van der Waals magnets hold unusual electronic properties promising for spintronic applications. In this work, we use first-principles density functional theory (DFT) calculations to study van der Waals magnets and their heterostructure. The interplay between magnetism and interlayer stacking configurations has been analyzed in a theoretical framework. Structural relaxation effects have been investigated in the heterostructure and further simulated through a continuum model. We discuss how our theoretical work can be observed in experiments.