Predicting Surface Atomic Structures on Doped Perovskite Oxides Using Grand Canonical Monte Carlo: Model System of La0.6Sr0.4FeO3–δ
Surface properties of metal oxides are determined by their atomic structures, which can be exceedingly complex, including different surface terminations, chemistries and phase precipitates. First-principles studies have advanced our understanding of oxide surface reconstructions, but often face challenges due to the...