Highly parallelizable electronic transport calculations in periodic rhodium and copper nanostructures

Baruch Feldman; Shifeng Zhu; Scott Dunham

doi:10.1088/1361-648X/ad199f

Highly parallelizable electronic transport calculations in periodic rhodium and copper nanostructures

J Phys Condens Matter. 2024 Jan 19;36(15). doi: 10.1088/1361-648X/ad199f.

Authors

Baruch Feldman¹, Shifeng Zhu², Scott Dunham^{1

2}

Affiliations

¹ Department of Electrical and Computer Engineering, University of Washington, Seattle, WA 98195, United States of America.
² Department of Physics, University of Washington, Seattle, WA 98195, United States of America.

PMID: 38240186
DOI: 10.1088/1361-648X/ad199f

Abstract

We extend the highly-parallelizable open-source electronic transport code TRANSEC (Feldmanet al2014Phys. Rev.B90035445;https://gitlab.com/computational-physics2/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.

Keywords: conductance; copper; density functional theory; electronic transport; first principles calculations; nanotechnology; rhodium.