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

Udo Schwingenschlögl | Zendy; C. Schuster | Zendy

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

Author(s) -

Udo Schwingenschlögl,

C. Schuster

Publication year - 2012

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.4729892

Subject(s) - doping , condensed matter physics , density functional theory , redistribution (election) , materials science , valence (chemistry) , charge density , superconductivity , dopant , charge (physics) , electron , chemical physics , chemistry , physics , computational chemistry , quantum mechanics , politics , political science , law , organic chemistry

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

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