Magnetic Anisotropy Engineered via Band Distortion in Two-dimensional Materials

Band structure engineering has become a crucial way to explore ferromagnetism in two-dimensional materials in the past decade. However, if band structures could also be used to guide the magnetic anisotropy, it will accelerate and simplify the study of magnetic properties in general two-dimensional magnetic systems. Here, through first-principles calculations, we report the connection between magnetic anisotropy and band structures in Γ-specialized In₂Se₃/Fe₃GeTe₂ heterostructure, where band distortion occurs in the surrounding of Γ point with a formed valley. As the band-distortion-caused valley moves relative to the quasi valence band maximum, the magnetic anisotropy switches between in-plane and out-of-plane magnetic anisotropy. Such rule applies to either the strained or polarization-switched heterostructure. This is effectively a solution of the “inverse design” problem applied to the highly demanding realm of nano-engineered magnetic materials