Adsorption induced magnetic anisotropy in the two-dimensional magnet CrCl3

Abstract Two-dimensional (2D) CrCl3 has attracted much attention as it is reported to be a ferromagnetic semiconductor. By performing first-principles calculations, we investigate the effects of Li and F adsorption on the saturation magnetization and magnetic anisotropy energy (MAE) of CrCl3. It is observed that Li adsorption can dramatically enhance its saturation magnetization, and tune its easy magnetization axis to the in-plane direction from original out-of-plane. The monotonic enhancement of in-plane magnetism in CrCl3 as the coverage of Li increases are attributed to electrostatic doping induced by charge transfer between Li atoms and Br atoms. By contrast, the F adsorption reduces the out-of-plane magnetism in CrCl3 as the coverage of F increases but keeps the original easy magnetization. These findings will benefit for further understanding of the tunable magnetic properties of CrCl3 and push 2D spintronics applications.