Driving force of phase transition in Indium nanowires on Si(111)

TL;DR

This study uses advanced density functional calculations to determine that the phase transition in indium nanowires on Si(111) is driven by lattice distortion energy lowering, not by Peierls instability or charge density waves.

Contribution

The paper demonstrates that van der Waals corrected hybrid density functional calculations can accurately predict the energetics and structure of indium nanowires, clarifying the transition mechanism.

Findings

The 8x2 structure is energetically favored at low temperature.

Hexagon formation results from lattice distortion energy lowering.

Charge density wave formation is not responsible for the transition.

Abstract

The precise driving force of the phase transition in indium nanowires on Si(111) has been controversial whether it is driven by a Peierls instability or by a simple energy lowering due to a periodic lattice distortion. The present van der Waals (vdW) corrected hybrid density functional calculation predicts that the low-temperature 8x2 structure whose building blocks are indium hexagons is energetically favored over the room-temperature 4x1 structure. We show that the correction of self-interaction error and the inclusion of vdW interactions play crucial roles in describing the covalent bonding, band-gap opening, and energetics of hexagon structures. The results manifest that the formation of hexagons occurs by a simple energy lowering due to the lattice distortion, not by a charge density wave formation arising from Fermi surface nesting.