Trends in Stability of Perovskite Oxides

Angewandte Chemie-International Edition 49, 7699 (2010)

Trends in Stability of Perovskite Oxides

F. Calle-Vallejo, J.I. Martínez, J.M García-Lastra, M. Mogensen, J. Rossmeisl

Perovskite oxides are salient materials due to their multiple properties and applications. However, there have been no ab initio studies of their formation energies and phase stabilities. Here we show that DFT is precise in its description of their thermochemistry. Moreover, we observe and rationalize systematic trends in their properties. Our findings evince a direct connection between composition and stability in perovskites, and open up a path to ab initio constructions of complete phase diagrams for them.

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