Abstract
Based on first principles DFT calculations, we analyze activation energies of oxygen vacancy migration in several complex ABO3-type perovskite candidate materials for SOFC cathodes and permeation membranes ((La(Co,Fe)O3-δ (LCF) and (Ba,Sr)(Co,Fe)O3-δ (BSCF))The atomic relaxation, charge redistribution and energies of the transition states of oxygen migration are compared to understand the microscopic origin of the exceptionally high oxygen mobility in BSCF. It is shown that the B-O distance is considerably shortened in the transition state for BSCF due to covalency of this chemical bond, which could be a reason for the significant reduction of the oxygen migration energy in this material
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