An ab initio study of the magnetic and electronic properties of Fe, Co, and Ni nanowires on Cu(001) surface Original Research Article

Magnetism at the nanoscale has been a very active research area in the past decades, because of its novel fundamental physics and exciting potential applications. We have recently performed an ab initio study of the structural, electronic and magnetic properties of all 3d transition metal (TM) free-standing atomic chains and found that Fe and Ni nanowires have a giant magnetic anisotropy energy (MAE), indicating that these nanowires would have applications in high density magnetic data storages. In this paper, we perform density functional calculations for the Fe, Co and Ni linear atomic chains on Cu(001) surface within the generalized gradient approximation, in order to investigate how the substrates would affect the magnetic properties of the nanowires. We find that Fe, Co and Ni linear chains on Cu(001) surface still have a stable or metastable ferromagnetic state. When spin–orbit coupling (SOC) is included, the spin magnetic moments remain almost unchanged, due to the weakness of SOC in 3d TM chains, whilst significant orbital magnetic moments appear and also are direction-dependent. Finally, we find that the MAE for Fe, and Co remains large, i.e., being not much affected by the presence of Cu substrate.