Theoretical analysis of the conductance histograms and structural properties of Ag, Pt and Ni nanocontacts

TL;DR

This paper provides a theoretical analysis of conductance histograms and structural properties of Ag, Pt, and Ni nanocontacts, revealing how electronic structure and mechanical properties influence conductance features and spin polarization.

Contribution

It extends previous work on Au to other metals, combining molecular dynamics and conductance calculations to explain histogram features and spin effects in nanocontacts.

Findings

Differences in histograms are due to electronic structures and mechanical properties.

Pt forms monoatomic chains affecting conductance.

Ni shows no conductance quantization and variable spin polarization.

Abstract

Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the enormous progress in the understanding of the electronic transport in metallic nanowires, the origin of this peak structure is still a basic open problem. In the present work we tackle this issue, extending our theoretical analysis of Au conductance histograms [Dreher et al., PRB 72, 075435 (2005)] to different types of metals, namely, Ag, Pt and ferromagnetic Ni. We combine classical molecular dynamics simulations of the breaking of nanocontacts with conductance calculations based on a tight-binding model. This combination gives us access to crucial information such as contact geometries, strain forces, minimum cross-sections, the conductance, transmissions of the individual conduction channels and, in the case of Ni, the spin polarization of the current. We shall also briefly discuss investigations of Al atomic-sized contacts. From our analysis we conclude that the differences in the histograms of these metals are due to (i) the very different electronic structures, which means different atomic orbitals contributing to the transport, and (ii) the different mechanical properties, which in a case like Pt lead to the formation of special structures, namely monoatomic chains. Of particular interest are results for Ni that indicate the absence of any conductance quantization, and show how the current polarization evolves (including large fluctuations) from negative values in thick contacts to even positive values in the tunneling regime after rupture of the contact. Finally, we also present a detailed analysis of the breaking forces of these metallic contacts.