(2x1)→c(4x2) transition at the Si(100) surface: a first-principles-based Monte Carlo study Conference Paper uri icon


  • Tight-binding molecular dynamics simulations have been performed for the Si(100) surface, with parameters fitted to first-principles calculations for a variety of surface geometries. The simulations yield a value J=-15 meV for the dimer-dimer coupling constant along a row, and an upper limit of |J′|=5 meV for the coupling across rows. These values, which differ from those of a previous study, give a two-dimensional Ising-model phase transition below 300 K, in agreement with LEED and low-temperature STM studies. © 1994.

author list (cited authors)

  • Gryko, J., & Allen, R. E.

citation count

  • 1

publication date

  • February 1994