MNBr (M = Mo, Cr, V) monolayer: two-dimensional ferromagnetic half-metallic materials with high Curie temperature

Abstract Two-dimensional (2D) intrinsic magnetic materials with a high Curie temperature ( T C ) and 100% spin-polarization are highly desirable for creating spintronic devices. In this work, the electronic structure and intrinsic magnetism of MNBr (M = Mo, Cr, V) monolayers are predicted by using first-principles calculations. The results show that MNBr (M = Mo, Cr, V) monolayers with GGA + U functionals are intrinsic ferromagnetic (FM) half-metals with wide half-metallic gaps. Monte Carlo simulations based on the Heisenberg model are used to estimate the T C of MoNBr, CrNBr and VNBr, which are 402 K, 673 K, and 120 K, respectively. The magnetic performances are significantly modulated by strain and carrier doping. Our results show that the intrinsic half-metals with a high T C and controllable magnetic properties make MNBr (M = Mo, Cr, V) monolayers potential for spintronic applications.