First-principles calculations of electronic states and self-doping effects at a 45 degrees grain boundary in the high temperature YBa2Cu3O7 superconductor.

Citation data:

Physical review letters, ISSN: 0031-9007, Vol: 102, Issue: 22, Page: 227002

Publication Year:
2009
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Repository URL:
http://hdl.handle.net/10754/315734
PMID:
19658891
DOI:
10.1103/physrevlett.102.227002
Author(s):
Schwingenschlögl, Udo; Schuster, Cosima
Publisher(s):
American Physical Society (APS); American Physical Society
Tags:
Physics and Astronomy
article description
The charge redistribution at grain boundaries determines the applicability of high-T_{c} superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for a (normal-state) 45 degrees -tilted [001] grain boundary in YBa2Cu3O7. Our results explain the suppressed interface transport and the influence of grain boundary doping in a quantitative manner, in accordance with the experimental situation. The charge redistribution is found to be strongly inhomogeneous, which has a substantial effect on transport properties since it gives rise to a self-doping of 0.10+/-0.02 holes per Cu atom.