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

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.

10 pages, 4 figures

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• Spectroscopic signatures of spin-charge separation in the quasi-one-dimensional organic conductor TTF-TCNQ
• Structure of aluminum atomic chains
• Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface
• Coherent Relation between Structure and Conduction of Infinite Atomic Wires

Cited by in corpus (5)

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• Four-atom period in the conductance of monatomic Al wires
• Stability of conductance oscillations in monatomic sodium wires
• Metallic atomic wires on a patterned dihydrogeneted Si(001)
• Peierls Instability and Electron-Phonon Coupling in a One-dimensional Sodium Wire