Recent ab intio studies of the magnetic properties of all 3d transition metal(TM) freestanding atomic chains predicted that these nanowires could have a giant magnetic anisotropy energy (MAE) and might support a spin-spiral structure, thereby suggest
ing that these nanowires would have technological applicationsin, e.g., high density magnetic data storages. In order to investigate how the substrates may affect the magnetic properties of the nanowires, here we systematically study the V, Cr and Mn linear atomic chains on the Cu(001) surface based on the density functional theory with the generalized gradient approximation. We find that V, Cr, and Mn linear chains on the Cu(001) surface still have a stable or metastable ferromagnetic state. However, the ferromagnetic state is unstable against formation of a noncollinear spin-spiral structure in the Mn linear chains and also the V linear chain on the atop sites on the Cu(001) surface, due to the frustrated magnetic interactions in these systems. Nonetheless, the presence of the Cu(001) substrate does destabilize the spin-spiral state already present in the freestanding V linear chain and stabilizes the ferromagnetic state in the V linear chain on the hollow sites on Cu(001). When spin-orbit coupling (SOC) is included, the spin magnetic moments remain almost unchanged, due to the weakness of SOC in 3d TM chains. Furthermore, both the orbital magnetic moments and MAEs for the V, Cr and Mn are small, in comparison with both the corresponding freestanding nanowires and also the Fe, Co and Ni linear chains on the Cu (001) surface.
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 {it ab intio} study of the structural, electronic and mag
netic properties of all 3$d$ transition metal (TM) freestanding 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 3$d$ 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.
