Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 18, 2017
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
27 Mar 2017
Accepted
05 Apr 2017
First published
20 Apr 2017

Phys. Chem. Chem. Phys., 2017,19, 11455-11459
Article type
Paper

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, 19, 11455
DOI: 10.1039/C7CP01942D

Social activity

Search articles by author

Spotlight

Advertisements