Room-temperature ferromagnetism in two-dimensional transition metal borides: a first-principles investigation.

Abstract

It is currently technologically important to predict new two-dimensional (2D) ferromagnetic materials for next-generation information storage media. However, discovered 2D ferromagnetic materials are still rare. Here, we explored the fact that 2D transition metal borides are potential room-temperature 2D ferromagnetic materials. By performing first-principles calculations, we found that the CrB monolayer is a ferromagnetic (FM) metal, while the FeB monolayer is a typically antiferromagnetic (AFM) semiconductor. Interestingly, both CrB and FeB monolayers are FM metals with a moderate magnetic anisotropy energy by saturating with functional groups. Monte Carlo simulations show that the Curie temperature (Tc) of the CrB monolayer is about 520 K, which is further increased to 580 K and 570 K through -F and -OH chemical modification, while Tc is about 250 K, 275 K and 300 K for the FeBF, FeBO and FeBOH monolayer, respectively. Thus, the 2D transition metal borides have great potential applications in information storage devices.