Out-of-Plane Magnetic Anisotropy Engineered via Band Distortion in Two-Dimensional Materials...

We unveil the connection between magnetic anisotropy and band structures in Γ-specialized In2Se3/Fe3GeTe2 heterostructure, through first-principles calculations. A significant band distortion occurs near the Γ point with a formed valley. As the band-distortion-caused valley moves relative to the quasivalence band maximum, the magnetic anisotropy switches between in-plane and out-of-plane magnetic anisotropy. Such a rule applies to either the strained or polarization-switched In2Se3/Fe3GeTe2 heterostructure. These findings demonstrate the feasibility of predicting the magnetic anisotropy by band structure modification in two-dimensional magnetic systems.