Magnetism of 3d Transition Metals and Magnetic Anisotropy of one-dimension Ni Chains on Au(110)-(1×2): A Noncollinear ab− initio Density-Functional-Theory Study

Based on Density Functional Theory (DFT) with non-collinear-magnetism formulations, we have calculated the magnetism of single atom of 3d transition metals and the magnetic anisotropy of supported Ni chains on Au(110)-(1×2) surface. Our results show that surface relaxations enhance the orbital moments of left-end elements (Ti,V) and quench the orbital moments of right-end elements (Fe,Co,Ni) on the Au(110)-(1×2) surface. This is because Ti and V atoms raise their positions above the trough of the reconstructed Au(110) surface and Fe, Co, Ni atoms trap more deeply in the trough after the surface relaxations. From the study of magnetism of Ni one-dimensional atomic chains, their magnetic anisotropy are closely relate to their orbital quenching. The easy magnetized axis changes from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface. These one-dimensional Ni chains in the trough of the reconstructed Au(110) surface have ferromagnetic order and are favored with chain-length less than 6.