Removing all periodic boundary conditions: Efficient nonequilibrium Green's function calculations

Nick Rübner Papior*, Gaetano Calogero, Susanne Leitherer, Mads Brandbyge

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

29 Downloads (Pure)

Abstract

We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic supercells. This effectively removes spurious periodic images and interference effects. Our method is based on already established methods readily available in the nonequilibrium Green's function formalism and allows for nonequilibrium transport. We present examples of a nitrogen defect in graphene, finite voltage bias transport in a point contact to graphene, and a graphene-nanoribbon junction. This method is less costly, in terms of CPU hours, than the supercell approximation.
Original languageEnglish
Article number195417
JournalPhysical Review B
Volume100
Issue number19
Number of pages8
ISSN1098-0121
DOIs
Publication statusPublished - 2019

Cite this

@article{e8b19d07002441fc9a3d032db6051f8c,
title = "Removing all periodic boundary conditions: Efficient nonequilibrium Green's function calculations",
abstract = "We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic supercells. This effectively removes spurious periodic images and interference effects. Our method is based on already established methods readily available in the nonequilibrium Green's function formalism and allows for nonequilibrium transport. We present examples of a nitrogen defect in graphene, finite voltage bias transport in a point contact to graphene, and a graphene-nanoribbon junction. This method is less costly, in terms of CPU hours, than the supercell approximation.",
author = "Papior, {Nick R{\"u}bner} and Gaetano Calogero and Susanne Leitherer and Mads Brandbyge",
year = "2019",
doi = "10.1103/physrevb.100.195417",
language = "English",
volume = "100",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "1098-0121",
publisher = "American Physical Society",
number = "19",

}

Removing all periodic boundary conditions: Efficient nonequilibrium Green's function calculations. / Papior, Nick Rübner; Calogero, Gaetano; Leitherer, Susanne; Brandbyge, Mads.

In: Physical Review B, Vol. 100, No. 19, 195417, 2019.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Removing all periodic boundary conditions: Efficient nonequilibrium Green's function calculations

AU - Papior, Nick Rübner

AU - Calogero, Gaetano

AU - Leitherer, Susanne

AU - Brandbyge, Mads

PY - 2019

Y1 - 2019

N2 - We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic supercells. This effectively removes spurious periodic images and interference effects. Our method is based on already established methods readily available in the nonequilibrium Green's function formalism and allows for nonequilibrium transport. We present examples of a nitrogen defect in graphene, finite voltage bias transport in a point contact to graphene, and a graphene-nanoribbon junction. This method is less costly, in terms of CPU hours, than the supercell approximation.

AB - We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic supercells. This effectively removes spurious periodic images and interference effects. Our method is based on already established methods readily available in the nonequilibrium Green's function formalism and allows for nonequilibrium transport. We present examples of a nitrogen defect in graphene, finite voltage bias transport in a point contact to graphene, and a graphene-nanoribbon junction. This method is less costly, in terms of CPU hours, than the supercell approximation.

U2 - 10.1103/physrevb.100.195417

DO - 10.1103/physrevb.100.195417

M3 - Journal article

VL - 100

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 19

M1 - 195417

ER -