First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor

dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorSchuster, Cosima
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.contributor.institutionInstitut für Physik, Universität Augsburg, 86135 Augsburg, Germany
dc.date.accessioned2014-04-13T09:49:43Z
dc.date.available2014-04-13T09:49:43Z
dc.date.issued2009-06-03
dc.date.posted2009-05-04
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.eprint.versionPublisher's Version/PDF
dc.identifier.arxivid0905.0341
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.doi10.1103/PhysRevLett.102.227002
dc.identifier.issn0031-9007
dc.identifier.issn1079-7114
dc.identifier.journalPhysical Review Letters
dc.identifier.urihttp://hdl.handle.net/10754/315734
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.versionv1
display.details.left<span><h5>Type</h5>Article<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?query=orcid.id:0000-0003-4179-7231&spc.sf=dc.date.issued&spc.sd=DESC">Schwingenschlögl, Udo</a> <a href="https://orcid.org/0000-0003-4179-7231" target="_blank"><img src="https://repository.kaust.edu.sa/server/api/core/bitstreams/82a625b4-ed4b-40c8-865a-d6a5225a26a4/content" width="16" height="16"/></a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Schuster, Cosima,equals">Schuster, Cosima</a><br><br><h5>KAUST Department</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Computational Physics and Materials Science (CPMS),equals">Computational Physics and Materials Science (CPMS)</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Material Science and Engineering Program,equals">Material Science and Engineering Program</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Office of the VP,equals">Office of the VP</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.department=Physical Science and Engineering (PSE) Division,equals">Physical Science and Engineering (PSE) Division</a><br><br><h5>Preprint Posting Date</h5>2009-05-04<br><br><h5>Date</h5>2009-06-03</span>
display.details.right<span><h5>Abstract</h5>The 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.<br><br><h5>Citation</h5>Schwingenschlögl 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.<br><br><h5>Publisher</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.publisher=American Physical Society (APS),equals">American Physical Society (APS)</a><br><br><h5>Journal</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.journal=Physical Review Letters,equals">Physical Review Letters</a><br><br><h5>DOI</h5><a href="https://doi.org/10.1103/PhysRevLett.102.227002">10.1103/PhysRevLett.102.227002</a><br><br><h5>arXiv</h5><a href="https://arxiv.org/abs/0905.0341">0905.0341</a><br><br><h5>Additional Links</h5>http://link.aps.org/doi/10.1103/PhysRevLett.102.227002http://arxiv.org/abs/0905.0341</span>
kaust.personSchwingenschlögl, Udo
orcid.authorSchwingenschlögl, Udo::0000-0003-4179-7231
orcid.authorSchuster, Cosima
orcid.id0000-0003-4179-7231
refterms.dateFOA2018-06-14T04:16:50Z
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