Highly parallelizable electronic transport calculations in periodic Rhodium and Copper nanostructures

TL;DR

This paper enhances an open-source electronic transport code to efficiently perform atomic-scale calculations on periodic nanostructures, demonstrated on copper and rhodium systems, enabling advanced analysis of grain boundary effects.

Contribution

The authors extend TRANSEC to handle periodic boundary conditions in real-space, enabling scalable electronic transport calculations for nanostructures.

Findings

Successful application to periodic Cu and Rh structures

Capability to analyze reflection probabilities at grain boundaries

Demonstrated scalability and parallelization efficiency

Abstract

We extend the highly-parallelizable open-source electronic transport code TRANSEC to perform real-space atomic-scale electronic transport calculations with periodic boundary conditions in the lateral dimensions. We demonstrate the use of TRANSEC in periodic Cu and Rh bulk structures and in large periodic Rh point contacts, in preparation to perform calculations of reflection probability across Rh grain boundaries.