Electronic and magnetic properties of monolayer MnS2

Abstract

First-principles calculations are performed to study the electronic and magnetic properties of monolayer MnS2. Based on the electronic structure, a half-metallic state is predicted for monolayer MnS2. The magnetic moment is 3.0 [Formula: see text] per formula unit, and the main contribution is localized at the transition metal site Mn with a local moment of 3.733 [Formula: see text]. The magnetic anisotropy energy (MAE) is 0.056 meV per formula unit with an easy axis perpendicular to the plane, and it indicates that monolayer MnS2 belongs to the category of Ising magnets. The positive MAE of nanosheets mainly stems from the area around [Formula: see text] in the reciprocal space. To find the microscopic origin, we take the method of the second-order spin orbit coupling. The occupied spin-up dz2 state and the unoccupied spin-down dyz states in the [Formula: see text] point through the [Formula: see text] operator make positive contributions to the MAE.