TY - JOUR
T1 - O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects
AU - Omotayo Akande, Salawu
AU - Chroneos, Alexander
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/623443
UR - http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C7CP01942D#!divAbstract
UR - http://www.scopus.com/inward/record.url?scp=85023164235&partnerID=8YFLogxK
U2 - 10.1039/c7cp01942d
DO - 10.1039/c7cp01942d
M3 - Article
C2 - 28425534
SN - 1463-9076
VL - 19
SP - 11455
EP - 11459
JO - Phys. Chem. Chem. Phys.
JF - Phys. Chem. Chem. Phys.
IS - 18
ER -