Spin Polarization Inversion at Benzene-Absorbed Fe4N Surface

TL;DR

This study uses first-principles calculations to explore how benzene molecules interact with Fe4N surfaces, revealing diverse spin polarization behaviors including inversion due to orbital hybridizations, relevant for spintronic device design.

Contribution

It provides new insights into spin polarization phenomena at benzene/Fe4N interfaces, highlighting the effects of interface configurations on spin properties.

Findings

Spin polarization varies with interface configuration.

Spin-polarization inversion occurs due to orbital hybridization.

Rich variety of spin behaviors observed at the interface.

Abstract

We report a first-principle study on electronic structure and simulation of the spin-polarized scanning tunneling microscopy graphic of a benzene/Fe4N interface. Fe4N is a compound ferromagnet suitable for many spintronic applications. We found that, depending on the particular termination schemes and interface configurations, the spin polarization on the benzene surface shows a rich variety of properties ranging from cosine-type oscillation to polarization inversion. Spin-polarization inversion above benzene is resulting from the hybridizations between C pz and the out-of-plane d orbitals of Fe atom.