Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
MetadataShow full item record
AbstractThe 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.
CitationOmotayo Akande S, Gan L-Y, Schwingenschlögl U (2016) Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3. EPL (Europhysics Letters) 114: 26001. Available: http://dx.doi.org/10.1209/0295-5075/114/26001.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
JournalEPL (Europhysics Letters)