Electron Localization in Lithium Niobate

摘要

Using a plane wave-pseudopotential approach to density functional theory, we investigate the degree of electron localization in lithium niobate. We pay a particular attention to its variation during the phase transition and to the relationship with the electronic structure and the Born effective charges in this material. A band by band decomposition allows us to focus on the different bands composing the energy spectrum of this compound. At variance with previous calu-lations based on finite differences, the localization tensor has been obtained using linear response techniques.