First-principles approach to novel 2D magnets

There is an increasing interest towards long-range magnetic order in two-dimensional materials (such as CrI3 and CrGeTe3), both from the fundamental and the applicative point of view. As well known, functional properties can change when scaling down the dimensionality of a system. Particularly, this applies to magnetic materials, which must display anisotropic interactions in order to preserve a magnetic ordering in the two-dimensional space, as follows from the Mermin-Wagner theorem. In the aim of finding new appealing systems hosting low-dimensional magnetism in this work we carry out an investigation based on first-principles Cl, Br, I) class of materials, going from standard analysis of structural and electronic properties to the magnetic properties, in terms of magnetic moments and Heisenberg exchange interaction. Some of the considered materials show exchange coupling constants strongly dependent on spin-orbit coupling leading to the expectation that anisotropic contribution to the magnetic interaction should play an impotant role in the magnetic properties of these systems.