Abstract
Atomistic simulation techniques have been employed to investigate the energetics of cation formation and migration in cubic, rhombohedral and orthorhombic LaMnO 3 . The calculations suggest that for rhombohedral and orthorhombic lanthanum manganite, oxidative nonstoichiometry leads to the formation of cation vacancies on both La and Mn sites, though tending towards more La vacancies. The activation energy for lanthanum vacancy migration was found to increase with departure from cubic perovskite symmetry in the order: cubic cubic directions. Calculated migration energies for this path also increased with distortion from the cubic form. The effect of composition on cation migration energies was also examined.
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