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

Tomoya Ono·Kikuji Hirose
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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 $σ$-symmetry bands of the Al wire.

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Tomoya Ono, Kikuji Hirose. 2002-12-26. First-Principles Study on Peierls Instability in Infinite Single-Row Al Wires. https://doi.org/10.1103/physrevb.68.045409

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