Para to Ortho transition of metallic dimers on Si(001)
arXiv:cond-mat/0403092 · doi:10.1103/PhysRevB.69.165322
Abstract
Extensive electronic structure calculations are performed to obtain the stable geometries of metals like Al, Ga and In on the Si(001) surface at 0.5 ML and 1 ML coverages. Our results coupled with previous theoretical findings explain the recent experimental data in a comprehensive fashion. At low coverages, as shown by previous works, `Para' dimers give the lowest energy structure. With increasing coverage beyond 0.5 ML, `Ortho' dimers become part of low energy configurations leading toward a `Para' to `Ortho' transition at 1 ML coverage. For In mixed staggered dimers (`Ortho' and `Para') give the lowest energy configuration. For Ga, mixed dimers are non-staggered, while for Al `Para' to `Ortho' transition of dimers is complete. Thus at intermediate coverages between 0.5 and 1 ML, the `Ortho' and `Para' dimers may coexist on the surface. Consequently, this may be an explanation of the fact that the experimental observations can be successfully interpreted using either orientation. A supported zigzag structure at 0.5 ML, which resembles , does not undergo a dimerization transition, and hence stays semi-metallic. Also, unlike the soliton formation is ruled out for this structure.
8 pages, 6 figures