Defect state model for localized excitations in LiF

Alex Zunger, Arthur J Freeman

Research output: Contribution to journalArticle

7 Citations (Scopus)

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

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defects
excitation
point defects
electrons
formalism
polarization
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Defect state model for localized excitations in LiF. / Zunger, Alex; Freeman, Arthur J.

In: Physics Letters A, Vol. 60, No. 5, 21.03.1977, p. 456-460.

Research output: Contribution to journalArticle

Zunger, Alex ; Freeman, Arthur J. / Defect state model for localized excitations in LiF. In: Physics Letters A. 1977 ; Vol. 60, No. 5. pp. 456-460.
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