Transport in nanoscale conductors from first principles

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dc.contributorVirginia Techen
dc.contributor.authorDi Ventra, M.en
dc.contributor.authorLang, N. D.en
dc.contributor.departmentPhysicsen
dc.date.accessed2014-04-23en
dc.date.accessioned2014-05-07T15:37:09Zen
dc.date.available2014-05-07T15:37:09Zen
dc.date.issued2002-01en
dc.description.abstractWe describe a first-principles atomistic approach to calculate the electronic and atomic dynamics of nanoscale conductors under steady-state current flow. The approach is based on a self-consistent solution of the Lippmann-Schwinger equation within the density-functional formalism for a sample connected to two bare metallic electrodes with a finite bias. Three-terminal device geometries can also be described easily using the present approach. The formalism provides the most fundamental quantities to describe the dynamics of the whole system: the self-consistent electronic wave functions. With these, the forces on the atoms are determined according to a Helmann-Feynman-like theorem that takes into account the contribution of the continuum of states as well as of the discrete part of the spectrum. Examples of applications will be given in the case of molecular devices with different anchoring groups at the interface between the molecule and the electrodes. In particular, we find that conductances close to the quantum unit (2e(2)/h) can be achieved with a given molecular structure simply by increasing the atomic number of the anchoring group..en
dc.description.sponsorshipNational Science Foundation Grant No. DMR-01-02277en
dc.description.sponsorshipCarilion Biomedical Instituteen
dc.description.sponsorshipOak Ridge Associated Universitiesen
dc.identifier.citationDi Ventra, M.; Lang, N. D., "Transport in nanoscale conductors from first principles," Phys. Rev. B 65, 045402 DOI: http://dx.doi.org/10.1103/PhysRevB.65.045402en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.65.045402en
dc.identifier.issn1098-0121en
dc.identifier.urihttp://hdl.handle.net/10919/47904en
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.045402en
dc.language.isoen_USen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectscanning-tunneling-microscopyen
dc.subjectmolecular wiresen
dc.subjectsingle moleculesen
dc.subjectcharge-transferen
dc.subjectdriving-forceen
dc.subjectatomic wiresen
dc.subjectelectromigrationen
dc.subjectpseudopotentialsen
dc.subject1st-principlesen
dc.subjectadsorptionen
dc.subjectphysics, condensed matteren
dc.titleTransport in nanoscale conductors from first principlesen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden

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