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dc.contributor.authorWunderlich, Thomas
dc.contributor.authorAkgenc, Berna
dc.contributor.authorEckern, Ulrich
dc.contributor.authorSchuster, Cosima
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-08-27T09:50:28Z
dc.date.available2014-08-27T09:50:28Z
dc.date.issued2013-09-06
dc.identifier.citationWunderlich T, Akgenc B, Eckern U, Schuster C, Schwingenschlögl U (2013) Modified Li chains as atomic switches. Sci Rep 3. doi:10.1038/srep02605.
dc.identifier.issn20452322
dc.identifier.pmid24008402
dc.identifier.doi10.1038/srep02605
dc.identifier.urihttp://hdl.handle.net/10754/325392
dc.description.abstractWe present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green's function level, to systematically study impurity effects on the transmission coefficient. To this end we address various impurity configurations. Tight-binding results allow us to interpret our the findings. We analyze under which circumstances impurities lead to level splitting and/or can be used to switch between metallic and insulating states. We also address the effects of strongly electronegative impurities.
dc.language.isoen
dc.publisherSpringer Nature
dc.relation.urlhttp://arxiv.org/abs/1212.6387
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/
dc.subjecthydrogen
dc.subjectlithium
dc.subjectchemical model
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomputer simulation
dc.subjectelectric conductivity
dc.subjectmolecular computer
dc.subjectComputer Simulation
dc.subjectComputers, Molecular
dc.subjectElectric Conductivity
dc.subjectHydrogen
dc.subjectLithium
dc.subjectModels, Chemical
dc.subjectModels, Molecular
dc.titleModified Li chains as atomic switches
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalScientific Reports
dc.identifier.pmcidPMC3764446
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionInstitut fr Physik, Universitt Augsburg, 86135 Augsburg, Germany
dc.contributor.institutionKirklareli University, Physics Department, Kavakli, Kirklareli, Turkey
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
dc.identifier.arxividarXiv:1212.6387
kaust.personSchwingenschlögl, Udo
dc.versionv1
refterms.dateFOA2018-06-14T07:13:00Z
dc.date.published-online2013-09-06
dc.date.published-print2013-12
dc.date.posted2012-12-27


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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/
Except where otherwise noted, this item's license is described as This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/