Density functional theory was used to investigate the interaction between Y impurities and O vacancies and to develop a structural model for Y-doped zirconia. For every two Y defects, an O vacancy was formed at a distance of about 4.11Å from each dopant. An activation energy for ion conductivity of 0.87eV was calculated, in very good agreement with experimental data.

Tetragonal Y-Doped Zirconia - Structure and Ion Conductivity. A.Eichler: Physical Review B, 2001, 64[17], 174103 (8pp)