EXAFS AND COMPUTER-SIMULATION STUDIES OF STRONTIUM DOPED LANTHANUM OXIDE

Atomistic computer modelling and Extended X-ray Absorption Fine Struct ure (EXAFS) measurements were used to study the mode of solution and d efects in Sr2+-doped La2O3. The computer modelling indicates that the most energetically favourable mode of solution is cation substitution with the formation of charge-compensating anion vacancies. This is con firmed by the EXAFS measurements. The EXAFS results also indicate that at high levels of Sr2+ there is the formation of the defect clusters with impurities and anion vacancies on adjacent sites, although the pr ecise structure of the clusters could not be unambiguously identified.