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 (US) |
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Pages (from-to) | 456-460 |
Number of pages | 5 |
Journal | Physics Letters A |
Volume | 60 |
Issue number | 5 |
DOIs | |
State | Published - Mar 21 1977 |
Funding
* Supported by the National Science Foundation and the Air
ASJC Scopus subject areas
- General Physics and Astronomy