Theory of Magnetocrystalline Anisotropy Energy for Wires and Corrals of Fe adatoms: A Non-Perturbative Theory

TL;DR

This paper develops a non-perturbative tight-binding theory to analyze the magnetocrystalline anisotropy energy of Fe adatom chains and rings, revealing size-dependent behaviors and explaining experimental oscillations during film growth.

Contribution

It introduces a non-perturbative approach to calculate anisotropy energy in Fe nanostructures, linking electronic structure to magnetic properties and explaining experimental oscillations.

Findings

E_{anis} is larger for wires than rings or monolayers.

E_{anis}(n_{d}) decreases with N in chains, remains constant in rings.

Small rings show odd-even oscillations of E_{anis}(N).

Abstract

The magnetocrystalline anisotropy energy $E_{anis}$ for free-standing chains (quantum wires) and rings (quantum corrals) of Fe-adatoms $N=$(2...48) is determined using an electronic tight-binding theory. Treating spin-orbit coupling non-perturbatively, we analyze the relationship between the electronic structure of the Fe $d$-electrons and $E_{anis}(n_{d})$, for both the chain and ring conformations. We find that $E_{anis}(N)$ is larger for wires than for rings or infinite monolayers. Generally $E_{anis}(n_{d})$ decreases in chains upon increasing $N$, while for rings $E_{anis}(n_{d})$ is essentially independent of $N$. For increasing $N$, $E_{anis}(n_{d})$ in corrals approaches the results for freestanding monolayers. Small rings exhibit clear odd-even oscillations of $E_{anis}(N)$. Within our theoretical framework we are able to explain the experimentally observed oscillations of $E_{anis}(n_{d})$ during film growth with a period of one monolayer. Finally, a generalization of Hund's third rule on spin-orbit coupling to itinerant ferromagnets is proposed.