Metal-insulator transition in the In/Si(111) surface

TL;DR

This study uses ab initio calculations to analyze the metal-insulator transition in the In/Si(111) surface, identifying structural distortions and electronic factors as key contributors.

Contribution

It provides a detailed theoretical analysis supporting the combined shear and Peierls distortions as the cause of the transition, emphasizing an electronic driving force.

Findings

Identification of surface bands and their response to distortions

Support for shear and Peierls distortions as transition mechanisms

Evidence of electronic driving force for the transition

Abstract

The metal-insulator transition observed in the In/Si(111)-4x1 reconstruction is studied by means of ab initio calculations of a simplified model of the surface. Different surface bands are identified and classified according to their origin and their response to several structural distortions. We support the, recently proposed [New J. of Phys. 7 (2005) 100], combination of a shear and a Peierls distortions as the origin of the metal-insulator transition. Our results also seem to favor an electronic driving force for the transition.