Magnetism of 3d transition metal atom on Au(110)-(1x2) and Au(111) surfaces

TL;DR

This study uses Density Functional Theory to analyze how 3d transition metals exhibit magnetism when adsorbed on Au(110)-(1x2) and Au(111) surfaces, revealing element-specific variations in spin and orbital moments.

Contribution

It provides detailed insights into the surface magnetism of 3d transition metals on gold surfaces, highlighting the differences between surface and bulk behaviors.

Findings

Spin moments decrease more for elements on the edges of the 3d group.

Orbital moments increase for Ti and V when relaxed with the surface.

Middle group elements retain large spin moments due to strong electronic correlation.

Abstract

We calculate the magnetism of 3d transition metals on Au(110)-(1$\times$2) surface and Au(111) surface based on the Density Functional Theory. Our results show that the spin moments of the two-side elements of the 3d group such as Ti, V, Co and Ni decrease greater values than those of the middle elements such as Cr and Mn when they absorb on the surfaces. Our results also show the orbital moments of the left-end elements Ti and V increase if they relax together with surface and decrease for the left-end elements such as Co and Ni. The absorbed 3d atoms in the middle of this group still keep the large spin moment similar to their individual atoms due to the strong electronic correlation. PACS: 75.70.Ak, 75.70.Rf, 75.75.+a, 71.15.Mb