Highly parallelizable electronic transport calculations in periodic Rhodium and Copper nanostructures

Baruch Feldman; Scott Dunham; Shifeng Zhu

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Highly parallelizable electronic transport calculations in periodic Rhodium and Copper nanostructures

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arxiv 2208.02783 v1 pith:RMBXR665 submitted 2022-08-04 cond-mat.mes-hall cond-mat.mtrl-sci

Shifeng Zhu , Baruch Feldman , Scott Dunham This is my paper · ORCID

classification cond-mat.mes-hallcond-mat.mtrl-sci

keywords periodiccalculationselectronictransportperformtransecacrossatomic-scale

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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.

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