First-principles study of Peierls instability in infinite single row Al wires

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 takes place in the Al wire with magnetic ordering: the wire ruptures to form a trimerized structure with antiferromagnetic ordering and changes from a conductor to an insulator just before the zigzag wire transforms into the linear one 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.