Atomistic simulation techniques were used to investigate the energetics of defects, and of O migration, in this material. The results suggested that the concentration of intrinsic atomic defects was quite low; even at relatively high temperatures. Under reducing conditions, the cerate seemed to contain O vacancies and conduction band electrons, and thus exhibited n-type conduction. Trivalent dopants at the Ce-sites had favourable solution energies; especially Y, Yb and Gd. The migration of O was found to require an activation energy of about 0.85eV. This was consistent with experimental values.

Protons and other Defects in BaCeO3. R.Glockner, M.S.Islam, T.Norby: Solid State Ionics, 1999, 122[1-4], 145-56