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Recently a highly ordered Moir\'e dislocation lattice was identified at theinterface between a \ce{SrTiO3} (STO) thin film and the(LaAlO$_3$)$_{0.3}$(Sr$_2$TaAlO$_6$)$_{0.7}$ (LSAT) substrate. A fundamentalunderstanding of the local ionic and electronic structure around thedislocation cores is crucial to further engineer the properties of thesecomplex multifunctional heterostructures. Here we combine experimentalcharacterization via analytical scanning transmission electron microscopy withresults of molecular dynamics and density functional theory calculations togain insights into the structure and defect chemistry of these dislocationarrays. Our results show that these dislocations lead to undercoordinated Ta/Alcations at the dislocation core, where oxygen vacancies can easily be formed,further facilitated by the presence of cation vacancies. The reduced Ti$^{3+}$observed experimentally at the dislocations by electron energy-lossspectroscopy are a consequence of both the structure of the dislocation itself,as well as of the electron-doping due to oxygen vacancy formation. Finally, theexperimentally observed Ti diffusion into LSAT around the dislocation coreoccurs only together with cation-vacancy formation in LSAT or Ta diffusion intoSTO.

Combined theoretical and experimental study of the Moir\'e dislocation network at the SrTiO$_3$-(La,Sr)(Al,Ta)O$_3$ interface