Investigation of the electronic and magnetic properties of bare and oxygen-terminated ordered double transition-metal MXenes for spintronic applications

MXenes are a large and new family of intrinsically magnetic two-dimensional (2D) transition-metal carbides and nitrides. This family has been adding new members since their first discovery in 2011, and has expanded with the exploring of ordered double transition-metal (DTM) MXenes. In this study, we have investigated the electronic and magnetic properties of thirteen bare and fourteen oxygen-terminated DTM MXene structures (M3C2, M3C2O2, MM ' C2 and MM ' C2O2, M = Ti, Zr, Cr, and Mo; M ' = Ti, V, Nb, and Ta). The Hubbard-U parameter strongly depends on the atom environment and the coordination number in the cell. Therefore, for the first time in the literature, we have calculated the Hubbard-U parameters for each considered MXene structure systematically instead of taking them randomly. The investigated MXene structures have striking properties with respect to their magnetic ground states, and show ferromagnetic to antiferromagnetic or non-magnetic properties, accompanied by semiconductor to metallic or semi-metallic properties, depending on the transition metal(s) or termination by oxygen. We have performed Monte Carlo simulations to obtain the magnetic phase transition temperature of each structure. Additionally, coercivity and remanence values have been calculated for ferromagnetic cases, and we have investigated the hysteresis features of the MXenes of interest by applying a cyclic magnetic field at several temperatures. We have investigated the electronic and magnetic properties of thirteen bare and fourteen oxygen-terminated double transition-metal MXene structures.