TY - JOUR
T1 - Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3
AU - Omotayo Akande, Salawu
AU - Gan, Li-yong
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 - 2016/5/5
Y1 - 2016/5/5
N2 - The effect of A-site hole doping (Mg2+, Ca2+ or Ba2+) on the electronic and magnetic properties as well as the O vacancy formation and migration in perovskite LaCoO3 is studied using first-principles calculations. All three dopants are found to facilitate O vacancy formation. Substitution of La3+ with Ba2+/Mg2+ yields the lowest O vacancy formation energy for low/intermediate spin Co, implying that not only the structure but also the spin state of Co is a key parameter. Only for low spin Co the ionic radius is correlated with the O migration barrier. Enhanced migration for intermediate spin Co is ascribed to the availability of additional space at the transition state. © CopyrightEPLA, 2016.
AB - The effect of A-site hole doping (Mg2+, Ca2+ or Ba2+) on the electronic and magnetic properties as well as the O vacancy formation and migration in perovskite LaCoO3 is studied using first-principles calculations. All three dopants are found to facilitate O vacancy formation. Substitution of La3+ with Ba2+/Mg2+ yields the lowest O vacancy formation energy for low/intermediate spin Co, implying that not only the structure but also the spin state of Co is a key parameter. Only for low spin Co the ionic radius is correlated with the O migration barrier. Enhanced migration for intermediate spin Co is ascribed to the availability of additional space at the transition state. © CopyrightEPLA, 2016.
UR - http://hdl.handle.net/10754/621544
UR - https://iopscience.iop.org/article/10.1209/0295-5075/114/26001
UR - http://www.scopus.com/inward/record.url?scp=84973308386&partnerID=8YFLogxK
U2 - 10.1209/0295-5075/114/26001
DO - 10.1209/0295-5075/114/26001
M3 - Article
SN - 0295-5075
VL - 114
SP - 26001
JO - EPL (Europhysics Letters)
JF - EPL (Europhysics Letters)
IS - 2
ER -