Non-collinear magnetic order and spin–orbit coupling effect in 4d transition metal monatomic chains

Abstract Using density functional theory, the structures, stabilities and magnetic properties of 4 d transition metals monatomic chains are systematically investigated. We found that the ground states of Y and Pd zigzag chains possess non-collinear magnetisms. Further investigation shows that such novel non-collinear magnetic phases arise from enhanced metallic bond. In addition, for Ru zigzag chain, the ground state of the chain changes from ferromagnetic to antiferromagnetic after dimerization, indicating that Peierls distortion could also cause magnetic transition in actual one-dimensional system. Finally, we found that the orbital magnetic moments are very significant in some 4 d systems. Specially, strong spin–orbit coupling was observed in two non-collinear magnetic zigzag chains.