Structure, point defects and ion migration in LaInO3 Original Research Article

This article deals with the energetics of point defects, oxygen migration and proton incorporation in LaInO3. We have used atomistic simulation methods to determine the most possible structure for this oxide and compare this result with Rietveld analysis of a sample. Defect energy calculations show that substitution of La by Sr is conducive to the production of oxygen vacancies. We have calculated the energy of oxygen migration between different oxygen sites that takes place through various paths. With the methods utilised, we also found that the incorporation of water into a LaInO3 cell is favourable being this a necessary condition for the occurrence of proton conduction in this system. These results are compared to both experimental and previous calculations and their validity is discussed.