Abstract
The LaCoO3 class of materials is of interest for cathodes of solid oxide fuel cells. Spin-polarizeddensity functional theory is applied to cubic La0.75 (Mg/Ca/Ba)0.25 CoO3 . The effect of this cationdoping on the electronic and magnetic properties as well as oxygen vacancy formation energy isstudied. Oxygen vacancies with proximity to the dopant are energetically favourable in most cases.We discuss the effect of distortions of the CoO6 octahedron on the electronic structure and theformation energy of oxygen vacancies. The order of formation oxygen is found to be Mg > Ca >Ba. Cation doping incorporates holes to the Co-O network which enhances the oxygen vacancy and migration.
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