Modified Li chains as atomic switches

Handle URI:
http://hdl.handle.net/10754/325392
Title:
Modified Li chains as atomic switches
Authors:
Wunderlich, Thomas; Akgenc, Berna; Eckern, Ulrich; Schuster, Cosima; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Wunderlich T, Akgenc B, Eckern U, Schuster C, Schwingenschlögl U (2013) Modified Li chains as atomic switches. Sci Rep 3. doi:10.1038/srep02605.
Publisher:
Nature Publishing Group
Journal:
Scientific Reports
Issue Date:
6-Sep-2013
DOI:
10.1038/srep02605
PubMed ID:
24008402
PubMed Central ID:
PMC3764446
ARXIV:
arXiv:1212.6387
Type:
Article
ISSN:
20452322
Additional Links:
http://arxiv.org/abs/1212.6387
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorWunderlich, Thomasen
dc.contributor.authorAkgenc, Bernaen
dc.contributor.authorEckern, Ulrichen
dc.contributor.authorSchuster, Cosimaen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-08-27T09:50:28Z-
dc.date.available2014-08-27T09:50:28Z-
dc.date.issued2013-09-06en
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.en
dc.identifier.issn20452322en
dc.identifier.pmid24008402en
dc.identifier.doi10.1038/srep02605en
dc.identifier.urihttp://hdl.handle.net/10754/325392en
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.en
dc.language.isoenen
dc.publisherNature Publishing Groupen
dc.relation.urlhttp://arxiv.org/abs/1212.6387en
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/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.subjecthydrogenen
dc.subjectlithiumen
dc.subjectchemical modelen
dc.subjectchemical structureen
dc.subjectchemistryen
dc.subjectcomputer simulationen
dc.subjectelectric conductivityen
dc.subjectmolecular computeren
dc.subjectComputer Simulationen
dc.subjectComputers, Molecularen
dc.subjectElectric Conductivityen
dc.subjectHydrogenen
dc.subjectLithiumen
dc.subjectModels, Chemicalen
dc.subjectModels, Molecularen
dc.titleModified Li chains as atomic switchesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScientific Reportsen
dc.identifier.pmcidPMC3764446en
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitut fr Physik, Universitt Augsburg, 86135 Augsburg, Germanyen
dc.contributor.institutionKirklareli University, Physics Department, Kavakli, Kirklareli, Turkeyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
dc.identifier.arxividarXiv:1212.6387en
kaust.authorSchwingenschlögl, Udoen

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