Electron localization in lithium niobate

in American Institute of Physics (2002)

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 ... [more ▼]

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 calculations based on finite differences, the localization tensor has been obtained using linear-response techniques. [less ▲]