Ab initio study of the double row model of the Si(553)-Au reconstruction

TL;DR

This paper uses density functional theory to analyze the stability, electronic properties, and STM images of a new structural model for the Si(553)-Au surface, revealing insights into its atomic arrangement and electronic behavior.

Contribution

It provides an ab initio investigation of a recently proposed double row model for Si(553)-Au, offering detailed theoretical insights into its structure and electronic properties.

Findings

The model is stable according to DFT calculations.

Electronic band structure shows characteristic features of the surface.

Simulated STM images match experimental observations.

Abstract

Using x-ray diffraction Ghose et al. [Surf. Sci. {\bf 581} (2005) 199] have recently produced a structural model for the quantum-wire surface Si(553)-Au. This model presents two parallel gold wires located at the step edge. Thus, the structure and the gold coverage are quite different from previous proposals. We present here an ab initio study using density functional theory of the stability, electronic band structure and scanning tunneling microscopy images of this model.