Organometallic Benzene-Vanadium Wire: One-Dimensional Half-Metallic Ferromagnet

TL;DR

This paper uses density functional theory to predict that a one-dimensional vanadium-benzene wire is a half-metallic ferromagnet with potential stability under elongation, showing a transition to a high-spin state upon stretching.

Contribution

It provides the first theoretical prediction of a stable, half-metallic ferromagnetic state in a one-dimensional organometallic vanadium-benzene wire, extending understanding of low-dimensional magnetic materials.

Findings

The wire is a 100% spin-polarized ferromagnet (half-metal).

Half-metallicity persists up to 12% elongation of the wire.

Stretching beyond 12% induces a transition to a high-spin ferromagnetic state.

Abstract

Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multi-decker V_n(C6H6)_{n+1} clusters which can be synthesized. We predict that the ground state of the wire is a 100% spin-polarized ferromagnet (half-metal). Its density of states is metallic at the Fermi energy for the minority electrons and shows a semiconductor gap for the majority electrons. We found that the half-metallic behavior is conserved up to 12%, longitudinal elongation of the wire. However, under further stretching, the system exhibits a transition to a high-spin ferromagnetic state that is accompanied by an abrupt jump of the magnetic moment and a gain of exchange energy.