Grand-canonical Peierls theory for atomic wires on substrates

TL;DR

This paper develops a grand-canonical mean-field theory based on the Su-Schrieffer-Heeger model to explain the Peierls transition in atomic wires on substrates, capturing the transition's first-order nature and metastability.

Contribution

It introduces a generic theoretical framework for Peierls transitions in atomic wires on substrates, incorporating a mean-field approach to explain transition order and metastable states.

Findings

The model predicts a first-order Peierls transition.

It explains the coexistence of metallic and insulating phases.

The theory accounts for metastable uniform states below critical temperature.

Abstract

We present a generic grand-canonical theory for the Peierls transition in atomic wires deposited on semiconducting substrates such as In/Si(111) using a mean-field solution of the one-dimensional Su-Schrieffer-Heeger model. We show that this simple low-energy effective model for atomic wires can explain naturally the occurrence of a first-order Peierls transition between a uniform metallic phase at high-temperature and a dimerized insulating phase at low temperature as well as the existence of a metastable uniform state below the critical temperature.