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

Handle URI:
http://hdl.handle.net/10754/315734
Title:
First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor
Authors:
Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Schuster, Cosima
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
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.
Publisher:
American Physical Society (APS)
Journal:
Physical Review Letters
Issue Date:
3-Jun-2009
DOI:
10.1103/PhysRevLett.102.227002
ARXIV:
arXiv:0905.0341
Type:
Article
ISSN:
0031-9007; 1079-7114
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevLett.102.227002; http://arxiv.org/abs/0905.0341
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorSchuster, Cosimaen
dc.date.accessioned2014-04-13T09:49:43Z-
dc.date.available2014-04-13T09:49:43Z-
dc.date.issued2009-06-03en
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.en
dc.identifier.issn0031-9007en
dc.identifier.issn1079-7114en
dc.identifier.doi10.1103/PhysRevLett.102.227002en
dc.identifier.urihttp://hdl.handle.net/10754/315734en
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.en
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevLett.102.227002en
dc.relation.urlhttp://arxiv.org/abs/0905.0341en
dc.rightsArchived with thanks to Physical Review Lettersen
dc.titleFirst-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductoren
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Lettersen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionInstitut für Physik, Universität Augsburg, 86135 Augsburg, Germanyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
dc.identifier.arxividarXiv:0905.0341en
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.