Electronic and Magnetic Properties of Manganese Bromide Monolayers.

Abstract

This study investigates the electronic and magnetic properties of monolayer and bulk manganese bromide (MnBr₂) through <i>ab initio</i> simulations based on density functional. We computed the lattice parameters, band structures, and projected density of states, shedding light on the intrinsic magnetic behavior of MnBr₂. Our analysis of atomic magnetic moments indicates that the incomplete 3d orbital of the manganese atom, containing five electrons, drives the material's intrinsic magnetism. Additionally, our simulations reveal that the antiferromagnetic configuration is energetically more stable than the ferromagnetic configuration. Notable, We find that the MnBr₂ system achieves its lowest energy state when the manganese magnetic moments are aligned perpendicular to the monolayer supercell plane. These findings highlight manganese bromide's potential as a candidate for future applications in nanoelectronics and spintronics.