Computational modeling of magnetism induced in nonmagnetic 2D materials

Abstract

Using density functional theory (DFT) we examined several methods to induce magnetism in 2D materials that are intrinsically nonmagnetic. First, we briefly describe the paramagnetic nature of point defects in graphene and discuss why they can not give rise to long-range magnetic ordering. Then we consider magnetic adatoms adsorbed on 2D materials and indicated approaches to prevent their clustering into 3D nanoparticles. The focus of the study is magnetism induced in borophene upon the adsorption of Fe atoms. Combining DFT with Monte Carlo simulations we described temperature effects on magnetic ordering and estimated the critical temperature of this Fe-based 2D magnet.