First-principles calculations of doped δ-Bi2O3 were performed in order to investigate ionic conductivity. The crystal structure and the ionic conductivity were considered with regard to the total energy and density of states resulting from the calculations. Upon doping with Ca, Sr, La, Gd or Sm, the ion conductivity decreased monotonically. Upon doping with Y, Tb, Dy, Er or Tm, the ion conductivity first increased and then decreased. The results supported the effective O vacancy mechanism

Ionic Transport Properties in Doped δ-Bi2O3. G.H.Zhong, J.L.Wang, Z.Zeng: Journal of Physics - Conference Series, 2006, 29, 106-9