First principles study on spin and orbital magnetism of 3d transition metal monatomic nanowires (Mn, Fe and Co)

We have demonstrated the electronic structure and magnetic properties of 3d transition metal nanowires (Mn, Fe and Co) in the framework of relativistic density functional theory. The equilibrium bond lengths were optimized using the generalized gradient approximation. In a full relativistic regime individual spin and orbital moments induced from spin polarization via spin-orbit coupling were calculated. In order to get an upper estimate for orbital moments, we used an orbital polarization correction to our exchange-correlation functional. We found that the orbital magnetic moments of Fe and Co linear chains are strongly enhanced in the presence of an orbital polarization correction. We have calculated the exchange coupling parameters between two nearest-neighbor magnetic atoms according to a Heisenberg-like model in the presence of the orbital polarization correction. We found that the Co and Fe nanowires behave like a ferromagnetic linear chain whereas a Mn monatomic nanowire remains antiferromagnetic.