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The charge redistribution at grain boundaries determines the applicability ofhigh-Tc superconductors in electronic devices, because the transport across thegrains can be hindered considerably. We investigate the local charge transferand the modification of the electronic states in the vicinity of thegrain-grain interface by first principles calculations for a (normal-state)45^o tilted [001] grain boundary in YBa2Cu3O7. Our results explain thesuppressed interface transport and the influence of grain boundary doping in aquantitative manner, in accordance with the experimental situation. The chargeredistribution is found to be strongly inhomogeneous, which has a substantialeffect on transport properties since it gives rise to a self-doping of 0.10(+/- 0.02) holes per Cu atom.

Electronic states and self-doping at a 45^o YBa2Cu3O7 grain boundary