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

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

2002-12-26

arxiv.org/abs/cond-mat/0212603v1

Phys. Rev. B 68, 45409 (2003)

Physics

Condensed Matter

10 pages, 4 figures

Scientific paper

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.

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