Tuning the magnetic anisotropy of ferromagnetic ${\mathrm{MnS}}_{2}$ monolayers via electron occupation of Mn $d$ orbitals

Tuning the magnetic anisotropy of ferromagnetic ${MnS}_{2}$ monolayers via electron occupation of Mn $d$ orbitals

Chenhai Shen, Guangtao Wang, Tianxing Wang, Xu Zhao, Yong Yan, Xiaohui Song, Xueying Liu, Ying Wang, and Congxin Xia

Phys. Rev. B 104, 224406 – Published 6 December 2021

Abstract

Tuning magnetic anisotropy can facilitate the practical application of two-dimensional ferromagnets. Thus, understanding the relationship between magnetic anisotropy and electronic structures is desirable. Here, using the first-principles calculations and the second-order perturbation analyses, we investigate the microscopic mechanism (or electronic origin) underlying the change of the magnetic anisotropic energy (MAE) of the ${MnS}_{2}$ monolayer. The calculated results show that strain enables the MAE to transform between an in-plane and off-plane orientation, and interlayer coupling (IC) from heterostuctures induces it to change positively. Furthermore, the strain-induced change in the MAE is greater than its IC-induced change. The further analyses indicate that although the microscopic mechanism underlying the strain- and IC-induced changes of the MAE is distinct, the change in electron occupation of $Mn − d$ orbitals dominates the two changes. This work confirms the dominance of electron occupation on the MAE change and thus enriches the microscopic understanding about a MAE change, providing a theoretical reference to tuning the MAE of 2D ferromagnetic semiconductors in the future.