Defect state model for localized excitations in LiF

Alex Zunger*, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticle

7 Scopus citations

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 languageEnglish (US)
Pages (from-to)456-460
Number of pages5
JournalPhysics Letters A
Volume60
Issue number5
DOIs
StatePublished - Mar 21 1977

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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