Structural models for the Si(553)-Au atomic chain reconstruction

Details Structural models for the Si(553)-Au atomic chain reconstruction Structural models for the Si(553)-Au atomic chain reconstruction

2005-10-10

arxiv.org/abs/cond-mat/0510241v1

Nanotechnology 16, S218-S223 (2005)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0957-4484/16/5/015

Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions could be increased. To this end, it is necessary to understand in detail the origin of this surface band. A first step is the determination of the structure of the reconstruction. We present here a study of several structural models using first-principles density functional calculations. Our models are based on a plausible analogy with the similar and better known Si(557)-Au surface, and compared against the sole structure proposed to date for the Si(553)-Au system [Crain JN et al., 2004 Phys. Rev. B 69 125401 ]. Results for the energetics and the band structures are given. Lines for the future investigation are also sketched.

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