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dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorSchuster, Cosima
dc.date.accessioned2014-04-13T09:49:43Z
dc.date.available2014-04-13T09:49:43Z
dc.date.issued2009-06-03
dc.identifier.citationSchwingenschlögl U, Schuster C (2009) First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor. Physical Review Letters 102. doi:10.1103/PhysRevLett.102.227002.
dc.identifier.issn0031-9007
dc.identifier.issn1079-7114
dc.identifier.doi10.1103/PhysRevLett.102.227002
dc.identifier.urihttp://hdl.handle.net/10754/315734
dc.description.abstractThe charge redistribution at grain boundaries determines the applicability of high-Tc superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for a (normal-state) 45°-tilted [001] grain boundary in YBa2Cu3O7. Our results explain the suppressed interface transport and the influence of grain boundary doping in a quantitative manner, in accordance with the experimental situation. The charge redistribution is found to be strongly inhomogeneous, which has a substantial effect on transport properties since it gives rise to a self-doping of 0.10±0.02 holes per Cu atom.
dc.language.isoen
dc.publisherAmerican Physical Society (APS)
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevLett.102.227002
dc.relation.urlhttp://arxiv.org/abs/0905.0341
dc.rightsArchived with thanks to Physical Review Letters
dc.titleFirst-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentOffice of the VP
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhysical Review Letters
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionInstitut für Physik, Universität Augsburg, 86135 Augsburg, Germany
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
dc.identifier.arxividarXiv:0905.0341
kaust.personSchwingenschlögl, Udo
dc.versionv1
refterms.dateFOA2018-06-14T04:16:50Z
dc.date.posted2009-05-04


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