Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 456-460 |
| Number of pages | 5 |
| Journal | Physics Letters A |
| Volume | 60 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - Mar 21 1977 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
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Cite this
Zunger, A., & Freeman, A. J. (1977). Defect state model for localized excitations in LiF. Physics Letters A, 60(5), 456-460. https://doi.org/10.1016/0375-9601(77)90053-6