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

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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

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