Data-driven study of magnetic anisotropy in transition metal dichalcogenide monolayers

Abstract

We investigate the magnetic and thermodynamic properties of transition metal dichalcogenides of the form A2X4, based on monolayer Mn2Se4, using data analytics. In particular, we combine first-principles calculations with machine learning methods to elucidate the microscopic origins of the magnetocrystalline anisotropy in these materials. We explore a large number of candidate transition metal dichalcogenides by varying the chemical compositions of the transition metal (A) sites and the chalcogen (X) sites. We investigate the magnetocrystalline anisotropy by studying the transition between in-plane and out-of-plane magnetization. Using data analytics we demonstrate that the interplay between the spin–orbit interactions of the chalcogen and transition metal atoms can impact the magnetic behavior. Finally, we identity several novel transition metal dichalcogenides with large anisotropies that are chemically stable.