Computational studies on ionic and electronic conduction of rare-earth-based oxides based on density functional theory

We studied atomic and electronic properties of La₂GeO _5- and CeO₂-based materials by first-principles calculations based on density functional theory. We investigate the properties in a viewpoint of application to solid electrolytes based on analyses of stable structures, total energies, electronic densities of states, oxygen migration paths and activation energies in the paths. Based on the results, we will discuss the potentials of the materials as solid electrolytes and give guiding principles for materials design.