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

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article

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 language	English (US)
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
State	Published - Mar 21 1977

ASJC Scopus subject areas

Physics and Astronomy(all)

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title = "Defect state model for localized excitations in LiF",

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.",

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AU - Freeman, A. J.

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N2 - 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.

AB - 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.

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JO - Physics Letters, Section A: General, Atomic and Solid State Physics

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