# Interference and k-point sampling in the supercell approach to phase-coherent transport

Source: [Interference and k-point sampling in the supercell approach to phase-coherent transport](<https://www.sota2.com/research/paper/68fa269a2c2a3760193bb8c8>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T11:29:15.906Z

Authors: K. S. Thygesen, K. W. Jacobsen

Published: 2004-11-23T21:08:25.000Z

## Abstract

We present a systematic study of interference and k-point sampling effects in the supercell approach to phase-coherent electron transport. We use a representative tight-binding model to show that interference between the repeated images is a small effect compared to the error introduced by using only the Gamma-point for a supercell containing (3,3) sites in the transverse plane. An insufficient k-point sampling can introduce strong but unphysical features in the transmission function which can be traced to the presence of van Hove singularities in the lead. We present a first-principles calculation of the transmission through a Pt contact which shows that the k-point sampling is also important for realistic systems.

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/cond-mat/0411589>)

[PDF](<https://arxiv.org/pdf/cond-mat/0411589.pdf>)