First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction

Details First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction

2005-10-10

arxiv.org/abs/cond-mat/0510248v1

Physical Review B 71, 235423 (2005)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.71.235423

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models proposed by Marks and Plass [Phys. Rev. Lett.75, 2172 (1995)], those proposed recently by Erwin [Phys. Rev. Lett.91, 206101 (2003)], and a completely new structure that was found during our structural optimizations. We study in detail the energetics and the structural and electronic properties of the different models. For the two most stable models, we also calculate the change in the surface energy as a function of the content of silicon adatoms for a realistic range of concentrations. Our new model is the energetically most favorable in the range of low adatom concentrations, while Erwin's "5x2" model becomes favorable for larger adatom concentrations. The crossing between the surface energies of both structures is found close to 1/2 adatoms per 5x2 unit cell, i.e. near the maximum adatom coverage observed in the experiments. Both models, the new structure and Erwin's "5x2" model, seem to provide a good description of many of the available experimental data, particularly of the angle-resolved photoemission measurements.

Affiliated with

Also associated with

No associations

Rating

First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-506206