Published in
Wiley, Angewandte Chemie, 42(122), p. 7865-7867, 2010
Wiley, Angewandte Chemie International Edition, 42(49), p. 7699-7701
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Trends in Stability of Perovskite Oxides
Journal article published in 2010 by
Federico Calle-Vallejo,
José I. Martínez 
,
Juan M. García Lastra,
Mogens Mogensen ,
Jan Rossmeisl
,
Juan M. García Lastra,
Mogens Mogensen ,
Jan Rossmeisl
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Abstract
Trends in formation energies of 41 perovskites AMO3 at 298 K are reproduced by from DFT calculations with the RPBE-GGA functional (see picture; A green, M blue, O red). Moreover, the calculations rationalize systematic trends in their properties, reveal a direct connection between composition and stability in perovskites, and open up a path to ab initio constructions of complete phase diagrams.