First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor
dc.contributor.author | Schwingenschlögl, Udo | |
dc.contributor.author | Schuster, Cosima | |
dc.date.accessioned | 2014-04-13T09:49:43Z | |
dc.date.available | 2014-04-13T09:49:43Z | |
dc.date.issued | 2009-06-03 | |
dc.identifier.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. | |
dc.identifier.issn | 0031-9007 | |
dc.identifier.issn | 1079-7114 | |
dc.identifier.doi | 10.1103/PhysRevLett.102.227002 | |
dc.identifier.uri | http://hdl.handle.net/10754/315734 | |
dc.description.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. | |
dc.language.iso | en | |
dc.publisher | American Physical Society (APS) | |
dc.relation.url | http://link.aps.org/doi/10.1103/PhysRevLett.102.227002 | |
dc.relation.url | http://arxiv.org/abs/0905.0341 | |
dc.rights | Archived with thanks to Physical Review Letters | |
dc.title | First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor | |
dc.type | Article | |
dc.contributor.department | Computational Physics and Materials Science (CPMS) | |
dc.contributor.department | Material Science and Engineering Program | |
dc.contributor.department | Office of the VP | |
dc.contributor.department | Physical Science and Engineering (PSE) Division | |
dc.identifier.journal | Physical Review Letters | |
dc.eprint.version | Publisher's Version/PDF | |
dc.contributor.institution | Institut für Physik, Universität Augsburg, 86135 Augsburg, Germany | |
dc.contributor.affiliation | King Abdullah University of Science and Technology (KAUST) | |
dc.identifier.arxivid | arXiv:0905.0341 | |
kaust.person | Schwingenschlögl, Udo | |
dc.version | v1 | |
refterms.dateFOA | 2018-06-14T04:16:50Z | |
dc.date.posted | 2009-05-04 |
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