Connection Between Magnetism and Structure in Fe Double Chains on the Ir(100) Surface

TL;DR

This study uses ab initio density functional theory to explore how the magnetic states of Fe double chains on Ir(100) surfaces are influenced by structure, hybridization, and spin-orbit effects, revealing complex magnetic behaviors.

Contribution

It provides a detailed theoretical analysis of the magnetic ground states of Fe double chains on Ir(100), considering the effects of spin-orbit coupling and surface reconstruction.

Findings

AFM state is favored over FM after deposition on Ir(100)

Spin-orbit coupling introduces anisotropy and Dzyaloshinskii-Moriya interactions

Surface reconstruction influences the stability of magnetic states

Abstract

The magnetic ground state of nanosized systems such as Fe double chains, recently shown to form in the early stages of Fe deposition on Ir(100), is generally nontrivial. Using ab initio density functional theory we find that the straight ferromagnetic (FM) state typical of bulk Fe as well as of isolated Fe chains and double chains is disfavored after deposition on Ir(100) for all the experimentally relevant double chain structures considered. So long as spin-orbit coupling (SOC) is neglected, the double chain lowest energy state is generally antiferromagnetic (AFM), a state which appears to prevail over the FM state due to Fe-Ir hybridization. Successive inclusion of SOC adds two further elements, namely a magnetocrystalline anisotropy, and a Dzyaloshinskii-Moriya (DM) spin-spin interaction, the former stabilizing the collinear AFM state, the second favoring a long-period spin modulation. We find that anisotropy is most important when the double chain is adsorbed on the partially deconstructed Ir(100) -- a state which we find to be substantially lower in energy than any reconstructed structure -- so that in this case the Fe double chain should remain collinear AFM. Alternatively, when the same Fe double chain is adsorbed in a metastable state onto the (5x1) fully reconstructed Ir(100) surface, the FM-AFM energy difference is very much reduced and the DM interaction is expected to prevail, probably yielding a helical spin structure.