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

作者：Kim Hyun Jung; Cho Jun Hyung^*

来源：Physical Review Letters, 2013, 110(11): 116801.

DOI：10.1103/PhysRevLett.110.116801

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

• 出版日期2013-3-13