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O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

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Abstract

In search for materials for intermediate temperature solid oxide fuel cells, (Pr/Gd)BaCo2O5.5 is investigated by first principles calculations. Antisite defects are considered as they may modify the electronic and O diffusion properties but are rarely studied in double perovskite oxides. Octahedrally coordinated Co atoms are shown to realize intermediate and high spin states for PrBaCo2O5.5 and GdBaCo2O5.5, respectively, while pyramidally coordinated Co atoms always have high spin. It turns out that O vacancy formation is significantly easier in PrBaCo2O5.5 than in GdBaCo2O5.5, the difference in formation energy being hardly modified by antisite defects. While pyramidally coordinated Co atoms are not affected, we show that the presence of antisite defects causes parts of the octahedrally coordinated Co atoms to switch from intermediate to high spin.

Graphical abstract: O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

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Publication details

The article was received on 27 Mar 2017, accepted on 05 Apr 2017 and first published on 20 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01942D
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

    S. Omotayo Akande, A. Chroneos and U. Schwingenschlögl, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01942D

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