Atomic displacements and electronic properties for 4×1-8×2 phase transition of In-adsorbed Si(111) surface

Y Yagi, H Kaji, K Kakitani, S Osanaga

The In-adsorbed Si(111) 4×1 reconstructed surface is known to undergo a phase transition to an 8×2 structure at approximately 130 K. This structural transition accompanies a metal-insulator transition known as the Peierls transition or charge density wave (CDW) transition. We construct a continuous displacement model and discuss the surface electronic states using a tight-binding model based on the first principles calculations. We performed Monte Carlo simulations, estimated the atomic displacement, and calculated the surface electronic properties around the transition temperatures, in terms of the density of states projected into the reciprocal space (RDOS). The results show that the nature of the transition can be understood as the order-disorder transition of an Ising system.

Journal of Physics: Conference Series

IOP Publishing

100

072039-1

072039-4

10.1088/1742-6596/100/7/072039