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

Abstract

We have demonstrated the electronic structure and magnetic properties of 3d transitionmetal nanowires (Mn, Fe and Co) in the framework of relativistic density functionaltheory. The equilibrium bond lengths were optimized using the generalized gradientapproximation. In a full relativistic regime individual spin and orbital moments inducedfrom spin polarization via spin–orbit coupling were calculated. In order to get an upperestimate for orbital moments, we used an orbital polarization correction to ourexchange–correlation functional. We found that the orbital magnetic moments of Fe and Colinear chains are strongly enhanced in the presence of an orbital polarization correction. Wehave calculated the exchange coupling parameters between two nearest-neighbormagnetic atoms according to a Heisenberg-like model in the presence of the orbitalpolarization correction. We found that the Co and Fe nanowires behave like aferromagnetic linear chain whereas a Mn monatomic nanowire remains antiferromagnetic.