Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory

Handle URI:
http://hdl.handle.net/10754/315684
Title:
Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory
Authors:
Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Schuster, Cosima
Abstract:
Modified orbital occupation and inhomogeneous charge distribution in high-Tc oxide compounds due to doping and/or defects play a huge role for the material properties. To establish insight into the charge redistribution, we address metallic YBa2Cu3O7 in two prototypical configurations: Ca doped (hole doping) and O deficient (electron doping). By means of first principles calculations for fully relaxed structures, we evaluate the orbital occupations. We find that the change of the charge density, in particular in the CuO2 planes, shows a complex spatial pattern instead of the expected uniform (de-)population of the valence states.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Schwingenschlögl U, Schuster C (2012) Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory. Appl Phys Lett 100: 253111. doi:10.1063/1.4729892.
Publisher:
American Institute of Physics
Journal:
Applied Physics Letters
Issue Date:
21-Jun-2012
DOI:
10.1063/1.4729892
Type:
Article
ISSN:
00036951
Additional Links:
http://scitation.aip.org/content/aip/journal/apl/100/25/10.1063/1.4729892
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.accessioned2014-04-13T07:18:22Z-
dc.date.available2014-04-13T07:18:22Z-
dc.date.issued2012-06-21en
dc.identifier.citationSchwingenschlögl U, Schuster C (2012) Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory. Appl Phys Lett 100: 253111. doi:10.1063/1.4729892.en
dc.identifier.issn00036951en
dc.identifier.doi10.1063/1.4729892en
dc.identifier.urihttp://hdl.handle.net/10754/315684en
dc.description.abstractModified orbital occupation and inhomogeneous charge distribution in high-Tc oxide compounds due to doping and/or defects play a huge role for the material properties. To establish insight into the charge redistribution, we address metallic YBa2Cu3O7 in two prototypical configurations: Ca doped (hole doping) and O deficient (electron doping). By means of first principles calculations for fully relaxed structures, we evaluate the orbital occupations. We find that the change of the charge density, in particular in the CuO2 planes, shows a complex spatial pattern instead of the expected uniform (de-)population of the valence states.en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/apl/100/25/10.1063/1.4729892en
dc.rightsArchived with thanks to Applied Physics Lettersen
dc.titleDoping and defects in YBa2Cu3O7: Results from hybrid density functional theoryen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalApplied Physics 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
kaust.authorSchwingenschlögl, Udoen
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