First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor

Abstract
The charge redistribution at grain boundaries determines the applicability of high-Tc 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°-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.

Citation
Schwingenschlögl U, Schuster C (2009) First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor. Physical Review Letters 102. doi:10.1103/PhysRevLett.102.227002.

Publisher
American Physical Society (APS)

Journal
Physical Review Letters

DOI
10.1103/PhysRevLett.102.227002

arXiv
0905.0341

Additional Links
http://link.aps.org/doi/10.1103/PhysRevLett.102.227002http://arxiv.org/abs/0905.0341

Permanent link to this record