Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3

Salawu Omotayo Akande, Li-yong Gan, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)26001
JournalEPL (Europhysics Letters)
Issue number2
StatePublished - May 5 2016


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