Density Functional Theory Study for the Stability and Ionic Conductivity of Li2O Surfaces

摘要: The energetic, electronic, and defect properties of two low-index Li2O surfaces were studied theoretically at density functional level. In agreement with previous theoretical studies, it was found that the (111) surface is more stable than (110). For both surfaces, a slight shift position valence band maximum conduction minimum respect to bulk found. formation an isolated cation vacancy Frenkel in as function concentration. energy ∼10% smaller on bulk. Possible pathways for Li+ diffusion investigated. activation local hopping processes topmost layer significantly bulk, which experimentally observed increased conductivity nanocrystalline materials.