Geometry and Conductance of Al Wires Suspended between Semi-Infinite Crystalline Electrodes

TL;DR

This study uses first-principles simulations to explore the relationship between geometry and conductance in aluminum atomic wires, revealing conductance behavior consistent with experimental observations during elongation.

Contribution

It introduces a detailed first-principles model including semi-infinite electrodes and nonlocal pseudopotentials for analyzing aluminum wire conductance.

Findings

Conductance of the wire is approximately 1 G₀.

Conductance decreases in a convex downward manner before breaking.

Results align with experimental data.

Abstract

We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including semi-infinite crystalline electrodes using the overbridging boundary-matching method [Phys. Rev. B {\bf 67}, 195315 (2003)] extended to incorporate nonlocal pseudopotentials. The results that the conductance of the wire is $\sim$ 1 G$_0$ and the conductance trace as a function of electrode spacing shows a convex downward curve before breaking are in agreement with experimental data.