Out-of-plane magnetic anisotropy engineered via band distortion in two-dimensional materials

Abstract

We unveil the connection between magnetic anisotropy and band structures in $\mathrm{\ensuremath{\Gamma}}$-specialized ${\mathrm{In}}_{2}{\mathrm{Se}}_{3}/{\mathrm{Fe}}_{3}{\mathrm{GeTe}}_{2}$ heterostructure, through first-principles calculations. A significant band distortion occurs near the $\mathrm{\ensuremath{\Gamma}}$ 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 ${\mathrm{In}}_{2}{\mathrm{Se}}_{3}/{\mathrm{Fe}}_{3}{\mathrm{GeTe}}_{2}$ heterostructure. These findings demonstrate the feasibility of predicting the magnetic anisotropy by band structure modification in two-dimensional magnetic systems.