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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.
Starting from a Su-Schrieffer-Heeger-like model inferred from first-principles simulations, we show that the metal-insulator transition in In/Si(111) is a first-order grand canonical Peierls transition in which the substrate acts as an electron reser
In the first part of our theoretical study of correlated atomic wires on substrates, we introduced lattice models for a one-dimensional quantum wire on a three-dimensional substrate and their approximation by quasi-one-dimensional effective ladder mo
We present a theoretical study of correlated atomic wires deposited on substrates in two parts. In this first part, we propose lattice models for a one-dimensional quantum wire on a three-dimensional substrate and map them onto effective two-dimensio
We analyse a picture of transport in which two large but finite charged electrodes discharge across a nanoscale junction. We identify a functional whose minimisation, within the space of all bound many-body wavefunctions, defines an instantaneous ste
Non-equilibrium Greens functions calculations based on density functional theory show a direct link between the initial stages of H$_2$ dissociation on a gold atomic wire and the electronic current supported by the gold wire. The simulations reveal t