Defect energetics were investigated by using atomistic modelling techniques. Emphasis was placed on various forms of conductivity. It was found that O Frenkel pairs were the most energetically favourable intrinsic defects, and were responsible for oxide ion conductivity in the orthorhombic structure. The formation energies of electronic species suggested that this material would oxidize readily to produce positive holes. The energies of proton incorporation also suggested that this material should exhibit a reasonable proton conductivity in moist atmospheres.

Defect, Protons and Conductivity in Brownmillerite-Structured Ba2In2O5. C.A.J.Fisher, M.S.Islam: Solid State Ionics, 1999, 118[3-4], 355-63