title: 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 8×2 structure whose building blocks are indium hexagons is energetically favored over the room-temperature 4×1 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.
authors.affiliation: Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
authors.forename: Hyun-Jung
authors.initials: HJ
authors.lastname: Kim
authors.affiliation: Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
authors.forename: Jun-Hyung
authors.initials: JH
authors.lastname: Cho