The microscopic mechanism of proton diffusion in the protonic conductors, Sc-doped SrTiO3 and Y-doped SrCeO3, was studied using a first-principles molecular dynamics simulation. It was found that the proton formed an O-H bond with the neighboring O ion, and that the frequency of the O-H stretching vibration depended upon the position of the proton in these crystals. It was shown that the position-dependence of the O-H stretching vibration was induced by the presence of doped acceptor ions.

First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Perovskite Oxides. Shimojo, F., Hoshino, K., Okazaki, H.:  Solid State Ionics, 1998, 113-115, 319-23. See also: Journal of the Physical Society of Japan, 1998, 67[6], 2008-11