2013
DOI: 10.1039/c3cp50257k
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Generalized trends in the formation energies of perovskite oxides

Abstract: Generalized trends in the formation energies of several families of perovskite oxides (ABO3) and plausible explanations to their existence are provided in this study through a combination of DFT calculations, solid-state physics analyses and simple physical/chemical descriptors. The studied elements at the A site of perovskites comprise rare-earth, alkaline-earth and alkaline metals, whereas 3d and 5d metals were studied at the B site. We also include ReO3-type compounds, which have the same crystal structure … Show more

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Cited by 91 publications
(51 citation statements)
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“…Tremendous progress has been achieved in making perovskite oxides with small particle size and large surface area. This is a great challenge due to the high formation energies of perovskites [141], which conventionally requires annealing at high temperatures, resulting in large particle sizes. Perovskite oxides with surface areas above 20 m 2 /g were investigated for oxygen reduction (Table 3).…”
Section: Activity Metricsmentioning
confidence: 99%
“…Tremendous progress has been achieved in making perovskite oxides with small particle size and large surface area. This is a great challenge due to the high formation energies of perovskites [141], which conventionally requires annealing at high temperatures, resulting in large particle sizes. Perovskite oxides with surface areas above 20 m 2 /g were investigated for oxygen reduction (Table 3).…”
Section: Activity Metricsmentioning
confidence: 99%
“…[23,24] The thermodynamical stability of these tailored superlattices can be analyzed through phonon calculations. [23,24] The thermodynamical stability of these tailored superlattices can be analyzed through phonon calculations.…”
Section: Tailored Superlattices and Their Stabilitymentioning
confidence: 99%
“…In any application of perovskites, their stability (mechanical, thermal, or chemical) is always fundamental to ensure the durability and reliability of the material. The thermal and chemical stabilities are determined by free‐energy terms, with the formation enthalpy of the compound often being the leading contribution 14…”
Section: Introductionmentioning
confidence: 99%