Ionic transport properties in doped δ-Bi2O3

Abstract

We have performed the first principles calculations on doped δ-Bi2O3 to investigate ionic conductivity. The crystal structure and the ionic conductivity are discussed in total energy and density of states (DOS) from the calculations. The stabilized δ-phase Bi2O3 doped rare-earth metal was explained from DOS data. By doping Ca, Sr, La, Gd or Sm, the ion conductivity monotonically decreases, while doping with impurity Y, Tb, Dy, Er or Tm, the ion conductivity firstly increases and then decrease. Our results support the effective oxygen vacancies mechanism. © 2006 IOP Publishing Ltd.