W. Munch et al., Proton diffusion in perovskites: comparison between BaCeO3, BaZrO3, SrTiO3, and CaTiO3 using quantum molecular dynamics, SOL ST ION, 136, 2000, pp. 183-189
Quantum molecular dynamics simulations have been carried out to calculate t
he diffusion coefficients and the activation energies of protonic defects i
n BaCeO3, BaZrO3, SrTiO3 and CaTiO3. The calculated activation energies are
in agreement with experimental data within statistical uncertainty. The ac
tivation energy for proton transfer is found to be significantly affected b
y the repulsive interaction of the proton with the B-cation (B=Ce, Zr, Ti).
A physical interpretation for the measured infra-red spectra can also be o
btained From the numerical results. (C) 2000 Elsevier Science B.V. All righ
ts reserved.