One-Dimensional Transition Metal-Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport

TL;DR

This study uses density functional calculations to explore the electronic and magnetic properties of one-dimensional transition metal-benzene sandwich polymers, revealing potential for spin transport applications due to their ferromagnetic and half-metallic behaviors.

Contribution

It predicts novel magnetic states in TM-benzene polymers and shows how stretching can tune their electronic and magnetic properties, offering insights for spintronic materials.

Findings

[V(Bz)]$_{ ext{infinity}}$ is a quasi-half-metallic ferromagnet.

[Mn(Bz)]$_{ ext{infinity}}$ is a predicted half-metallic ferromagnet.

Stretching can induce half-metallicity and antiferromagnetic insulating states.

Abstract

We investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz) sandwich polymers by means of density functional calculations. [V(Bz)]$_{\infty}$ is found to be a quasi-half-metallic ferromagnet and half-metallic ferromagnetism is predicted for [Mn(Bz)]$_{\infty}$. Moreover, we show that stretching the [TM(Bz)]$_{\infty}$ polymers could have dramatic effects on their electronic and magnetic properties. The elongated [V(Bz)]$_{\infty}$ displays half-metallic behavior, and [Mn(Bz)]$_{\infty}$ stretched to a certain degree becomes an antiferromagnetic insulator. The possibilities to stabilize the ferromagnetic order in [V(Bz)]$_{\infty}$ and [Mn(Bz)]$_{\infty}$ polymers at finite temperature are discussed. We suggest that the hexagonal bundles composed by these polymers might display intrachain ferromagnetic order at finite temperature by introducing interchain exchange coupling.