For nine oxide perovskites, DFT calculations show the AO surface forms more easily than the BO2 surface, but A-site vacancies at the AO surface are 1-2 eV more favorable, suggesting the AO surface degrades to expose a more durable BO2 layer.
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Instability of oxide perovskite surfaces induced by vacancy formation
For nine oxide perovskites, DFT calculations show the AO surface forms more easily than the BO2 surface, but A-site vacancies at the AO surface are 1-2 eV more favorable, suggesting the AO surface degrades to expose a more durable BO2 layer.