First principles study of the Si(557)-Au surface

TL;DR

This study uses density functional theory to analyze various structural models of the Si(557)-Au surface, identifying the most stable structure and comparing it with experimental data.

Contribution

It provides a detailed atomic and electronic structure of the Si(557)-Au surface, validating a model with experimental X-ray diffraction results.

Findings

Most stable model matches X-ray diffraction data

Detailed atomic and electronic structure characterized

Simulated STM images support the proposed model

Abstract

We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing afterwards in a detailed description of the atomic structure, electronic properties and, simulated STM images of the most stable model predicted by our calculations. This structure is in very good agreement with that recently proposed from X-ray diffraction measurements by Robinson et al. [Phys. Rev. Lett. 88, (2002) 096194].