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

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.

Phys. Rev. Lett. accepted (2013)

References in corpus (1)

• Atomic structure, energetics, and dynamics of topological solitons in Indium chains on Si(111) surfaces

Cited by in corpus (4)

• Circular dichroism of emergent chiral stacking orders in quasi-one-dimensional charge density waves
• Equivalence of Electronic and Mechanical Stresses in Structural Phase Stabilization: A Case Study of Indium Wires on Si(111)
• Competing charge density wave and antiferromagnetism of metallic atom wires in GaN(10$\overline{1}$0) and ZnO(10$\overline{1}$0)
• Two-dimensional chiral stacking orders in quasi-one-dimensional charge density waves