Magnetic properties of 3d, 4d, and 5d transition-metal atomic monolayers in Fe/TM/Fe sandwiches: Systematic first-principles study

TL;DR

This study uses first-principles calculations to explore the magnetic properties of 3d, 4d, and 5d transition-metal monolayers in Fe/TM/Fe sandwiches, revealing how different metals influence magnetic anisotropy and spin moments.

Contribution

It provides a systematic first-principles analysis of the magnetic behavior of transition-metal monolayers in Fe-based sandwich structures, highlighting the effects of different TM elements.

Findings

Pt and W exhibit the largest perpendicular magnetocrystalline anisotropy.

Lu and Ir show the largest in-plane magnetocrystalline anisotropy.

Most TM monolayers reduce the total spin magnetic moment except Co and Ni.

Abstract

Previous studies have accurately determined the effect of transition metal point defects on the properties of bcc iron. The magnetic properties of transition metal monolayers on the iron surfaces have been studied equally intensively. In this work, we investigated the magnetic properties of the 3d, 4d, and 5d transition-metal (TM) atomic monolayers in Fe/TM/Fe sandwiches using the full-potential local-orbital (FPLO) scheme of density functional theory. We prepared models of Fe/TM/Fe structures using the supercell method. We selected the total thickness of our system so that the Fe atomic layers furthest from the TM layer exhibit bulk iron-bcc properties. Along the direction perpendicular to the TM layer, we observe oscillations of spin and charge density. For Pt and W we obtained the largest values of perpendicular magnetocrystalline anisotropy and for Lu and Ir the largest values of in-plane magnetocrystalline anisotropy. All TM layers, except Co and Ni, reduce the total spin magnetic moment in the generated models, which is in good agreement with the Slater-Pauling curve. Density of states calculations showed that for Ag, Pd, Ir, and Au monolayers, a distinct van Hove singularity associated with TM/Fe interface can be observed at the Fermi level.