Induced ferromagnetism on late transition metals adsorbed on Antimony Arsenide monolayer from First-Principles

Abstract We investigate the structural, electronic and magnetic properties of transition metal (including Mn, Fe, Co, Ni, Cu, Rh and Pd) adsorbed on SbAs monolayer by using density functional theory. We found that an induced magnetic moment is observed for Mn, Fe, Co and Rh transition metal atoms, while in the case of Cu and Ni it is suppressed by local distortions. Our calculations show that Mn, Fe, Co and Rh can induce total spin magnetic moment of 4.86 μ B , 3.51 μ B , 1.99 μ B and 0.90 μ B , respectively. The origin of magnetism lays is their d orbital and depends on its filling level. In particular, the total magnetic moment decreases with increasing the number of d electrons. Among the studied transition metals, Mn seems to be the most promising candidate for the introduction of ferromagnetic ordering into SbAs, as it showed a high magnetic moment close to 5 μ B . Overall, the analysis of the electronic and magnetic properties indicates that transition metal doped SbAs are promising two-dimensional magnetic systems.