A combined computer simulation and EXAFS study of dopant clustering in lanthanum oxide

Atomistic computer modelling and Extended X-ray Absorption Fine Structure (EXAFS) measurements were used in a study of the mode of solution of Sr2+ ions in La2O3. The results are in agreement with previous modelling studies which show that the most favourable mode of solution is cation substitution with anion vacancy charge compensation. The energy of solution was found to be 1.3 eV. The Sr K-edge EXAFS results for 10 and 20 mole percent Sr2+ doped La2O3 were consistent with cation substitution. For both doped samples the EXAFS indicate the presence of a defect cluster containing 2Sr(La), ions adjacent to a V-O(-).