Defect state model for localized excitations in LiF

We find that a defect state treatment of localized excitations in LiF within the local density functional formalism accounts remarkably well for the observed experimental (core plus optical gap) excitations — in contrast to the failure of the one-electron band model. We show that when electron relaxation, self-interaction and charge polarization effects are taken into account by treating the excitation as a localized points defect, the improved band model predicts the correct excitation and interband states.