Effects of Ca doping and O deficiency on the charge distribution in the vicinity of a 45°  grain boundary in YBa2Cu3O7
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2012-02-06
Print Publication Date2012-02-01
Permanent link to this recordhttp://hdl.handle.net/10754/562084
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AbstractThe charge redistribution at grain boundaries is critical for the applicability of high-T c superconductors in electronic devices, because it determines the transport across the material. We investigate the charge transfer and the alterations of the electronic states due to local doping of a normal-state 45°-tilted  grain boundary in YBa 2Cu 3O 7 by means of first-principles calculations. Considering Ca doping and O deficiency as prototypical modifications we demonstrate that the redistribution of the charge carriers in the CuO 2 planes displays a very complex spatial pattern, which deviates even qualitatively from the naive expectation. Copyright © EPLA, 2012.
SponsorsWe acknowledge the financial support by the Deutsche Forschungsgemeinschaft (TRR 80).
JournalEPL (Europhysics Letters)