Driving Force of Phase Transition in Indium Nanowires on Si(111)

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 8 x 2 structure whose building blocks are indium hexagons is energetically favored over the room-temperature 4 x 1 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. DOI: 10.1103/PhysRevLett.110.116801