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

Udo Schwingenschlögl, Cosima Schuster

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)253111
JournalApplied Physics Letters
Issue number25
StatePublished - Jun 22 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)


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