An atomistic simulation study of oxygen-vacancy migration in perovskite electrolytes based on LaGaO3

Abstract  Static lattice simulation techniques were used to calculate the energetic barriers for oxygen-vacancy migration in the perovskite-type oxide LaGaO₃ substituted with alkaline earth cations. The calculated migration energies are found to vary with the number and size of the substituting cations in the immediate neigbourhood of the migrating defect. It is argued that not only the size but also the charge of the cations constituting the saddle-point configuration play a role in determining the migration energy. Graphical abstract