Defect thermodynamics of orthorhombic Ba${}_2$In${}_2$O${}_5$: First-principles calculations on the role of oxygen dumbbell interstitials

Rachele Sciotto, Karsten Albe

The brownmillerite-type barium indate (Ba${}_2$In${}_2$O${}_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry…