Data-driven Study of Magnetic Anisotropy in Transition Metal Dichalcogenide Monolayers*

We investigate the magnetic and thermodynamic properties of transition metal dichalcogenides of the form AX₂, based on monolayer MnSe₂ using data analytics. That is, 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) and chalcogen (X) sites. We investigate the transition between in-plane and out-of-plane magnetization in addition to the magnetocrystalline anisotropy. We demonstrate that the interplay between the spin-orbit interactions of the chalcogen and transition metal atoms gives rise to a diverse array of magnetic behavior.