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

Justyn Snarski-Adamski,Justyna Rychły,Mirosław Werwiński

doi:10.1016/j.jmmm.2021.168828

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.

Highlights

Over the past decades, the magnetic thin films and layered structures have attracted considerable attention in theoretical and applied physics [1]
The magnetic thin films and layered structures have attracted considerable attention in theoretical and applied physics [1]. These systems exhibit novel physical phenomena such as enhanced magnetic moments, magnetocrystalline anisotropy (MAE), oscillatory interlayer coupling, and spin and charge-density waves [2, 3]. These quantum phenomena related to magnetism and spin-orbit coupling are the subject of interest in spintronics
For 4d and 5d monolayer on Ag(001) and Au(001) substrates, the magnetism has been explained as real effect of two-dimensional band structure [9]

Summary

Introduction

The magnetic thin films and layered structures have attracted considerable attention in theoretical and applied physics [1]. These systems exhibit novel physical phenomena such as enhanced magnetic moments, magnetocrystalline anisotropy (MAE), oscillatory interlayer coupling, and spin and charge-density waves [2, 3]. For the systems considering the sandwiches model with Mn bilayers, oscillations of spin magnetic moments were observed [7].

Results

Conclusion