First-Principles Study on Peierls Instability in Infinite Single-Row Al Wires

TL;DR

This study uses first-principles simulations to explore how Peierls instability affects the atomic and electronic structures of infinite single-row aluminum wires, revealing a transition to an insulating state with magnetic ordering during elongation.

Contribution

It provides the first detailed analysis of Peierls transition and magnetic effects in infinite Al atomic wires using first-principles molecular dynamics.

Findings

Peierls transition occurs with magnetic ordering.

Trimerized structure forms before wire rupture.

Wire changes from conductor to insulator prior to rupture.

Abstract

We present the relation between the atomic and spin-electronic structures of infinite single-row atomic wires made of Al atoms during their elongation using first-principles molecular-dynamics simulations. Our study reveals that the Peierls transition indeed occurs in the wire with magnetic ordering: it ruptures to form a trimerized structure with antiferromagnetic ordering and changes from a conductor to an insulator just before forming a linear wire of equally-spaced atoms. The formation of the trimerized wire is discussed in terms of the behavior of the $\sigma$-symmetry bands of the Al wire.