Computational Studies on Ionic and Electronic Conduction of Rare-Earth-Based Oxides Based on Density Functional Theory

摘要

We studied atomic and electronic properties of La_2GeO_(5-) and CeO_2-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.