Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2012-06-22
Print Publication Date2012-06-18
Permanent link to this recordhttp://hdl.handle.net/10754/315684
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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.
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.
JournalApplied Physics Letters