Magnetism of 3d transition metal atoms on W(001): submonolayer films

TL;DR

This study explores the magnetic properties of 3d transition metal atoms on W(001) surfaces using computational methods, revealing how magnetic moments vary with coverage and identifying stable magnetic configurations.

Contribution

It provides a detailed computational analysis of how magnetic moments of 3d transition metals change with coverage on W(001), highlighting the behavior of V, Cr, Mn, and Fe.

Findings

V and Cr magnetic moments decrease with coverage

Fe maintains magnetic moments across coverages

Mn transitions from non-magnetic to magnetic with coverage

Abstract

We have investigated random submonolayer films of 3d transition metals on W(001). The tight-binding linear muffin-tin orbital method combined with the coherent potential approximation was employed to calculate the electronic structure of the films. We have estimated local magnetic moments and the stability of different magnetic structures, namely the ferromagnetic order, the disordered local moments and the non-magnetic state, by comparing the total energies of the corresponding systems. It has been found that the magnetic moments of V and Cr decrease and eventually disappear with decreasing coverage. On the other hand, Fe retains approximately the same magnetic moment throughout the whole concentration range from a single impurity to the monolayer coverage. Mn is an intermediate case between Cr and Fe since it is non-magnetic at very low coverages and ferromagnetic otherwise.