Database of magnetic materials in two dimensions from first principles

Since the experimental observation of two-dimensional (2d) ferromagnetism in a CrI3 monolayer, there has been a growing interest in finding magnetic 2d-materials with high critical temperatures, stability at ambient conditions, and new properties that could potentially improve current 2d-technologies. Nevertheless, only a few 2d-magnetic structures have been reported compared to their three-dimensional counterparts, where the highest critical temperature happens around room temperature. In this talk, we present the development of a database of 2d-magnetic materials from first-principles calculations, where we compute valuable properties such as the critical temperature, the isotropic and anisotropic exchange constants up to a long range, the Dzyaloshinskii–Moriya interaction tensor, and the magnetostatic energy. Additionally, we implement a method to deal with the problem of finding the magnetic ground state of any structure. Initially, this database contains 1526 2d-structures, 647 of which present a ferromagnetic character. Among them, 96 give a considerable exchange interaction energy and a high critical temperature. Moreover, we compare some of our results against known experimental data.