Defect state model for localized excitations in LiF

Alex Zunger; A. J. Freeman

doi:10.1016/0375-9601(77)90053-6

Defect state model for localized excitations in LiF

Alex Zunger, A. J. Freeman

Northwestern University

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	456-460
Number of pages	5
Journal	Physics Letters A
Volume	60
Issue number	5
DOIs	https://doi.org/10.1016/0375-9601(77)90053-6
Publication status	Published - Mar 21 1977

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ASJC Scopus subject areas

Physics and Astronomy(all)

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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

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Access to Document

10.1016/0375-9601(77)90053-6