Illustrative view on the magnetocrystalline anisotropy of adatoms and monolayers

TL;DR

This paper investigates the origin of magnetocrystalline anisotropy in adatoms and monolayers by analyzing spin-orbit coupling effects on the density of states using relativistic ab-initio calculations, revealing the importance of energy band positioning.

Contribution

It introduces a marker-based approach to understand SOC's role in magnetocrystalline anisotropy for adatoms and monolayers, supported by ab-initio and model calculations.

Findings

SOC-split states influence anisotropy depending on their energy relative to the Fermi level

Magnetocrystalline anisotropy energy depends on the energy band position of adatoms

Model calculations support the band position mechanism

Abstract

Even though it has been known for decades that the magnetocrystalline anisotropy is linked to the spin-orbit coupling (SOC), the mechanism how it arises for specific systems is still subject of debate. We focused on finding markers of SOC in the density of states (DOS) and on employing them for understanding the source of magnetocrystalline anisotropy for the case of adatoms and monolayers. Fully relativistic ab-initio KKR-Green function calculations were performed for Fe, Co, and Ni adatoms and monolayers on Au(111) to investigate changes in the orbital-resolved DOS due to a rotation of magnetization. In this way one can see that a significant contribution to the magnetocrystalline anisotropy for adatoms comes from pushing of the SOC-split states above or below the Fermi level. As a result of this, the magnetocrystalline anisotropy energy crucially depends on the position of the energy bands of the adatom with respect to the Fermi level of the substrate. This view is supported by model crystal field Hamiltonian calculations.