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Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorKletsov, Aleksey
dc.creatorDahnovsky, Yuri
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:24:31Z
dc.date.available2021-01-26T18:24:31Z
dc.date.created2007
dc.identifier10.1063/1.2713743en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.2713743en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49960
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-34
dc.description.abstractA novel computational method for a surface Green’s function matrix is introduced for the calculation of electrical current in molecular wires. The proposed nonrecursive approach includes an infinite number of principal layers and yields the second-order matrix equation for the transformed Green’s function matrix. The solution is found by the direct diagonalization of the auxiliary matrix without any iteration process. As soon as complex roots of the auxiliary matrix Gˆ S are calculated, the gaps and the bands in the surface electronic structure are found. It is shown that the solution of a second-order matrix equation determines the spectral density matrix, that is, the density of states for noninteracting electrons. Single and double principal layer models are studied both analytically and numerically. The energy interval for nonvanishing spectral matrices is determined. This method is applicable to matrices of any rank.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2007. This is the version of record published by AIP Publishing and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as: : J. Chem. Phys. 126, 134105 (2007); https://doi.org/10.1063/1.2713743 Submitted: 12 December 2006 . Accepted: 09 February 2007 . Published Online: 03 April 2007 Surface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layers: Aleksey Kletsov, Yuri Dahnovsky, and J. V. Ortizen_US
dc.titleSurface Green’s function calculations: A nonrecursive scheme with an infinite number of principal layersen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume126en_US
dc.citation.spage134105-1en_US
dc.citation.epage134105-5en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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