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 | |
| Publication status | Published - Mar 21 1977 |
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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 journal › Article
}
TY - JOUR
T1 - Defect state model for localized excitations in LiF
AU - Zunger, Alex
AU - Freeman, Arthur J
PY - 1977/3/21
Y1 - 1977/3/21
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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UR - http://www.scopus.com/inward/citedby.url?scp=33744681428&partnerID=8YFLogxK
U2 - 10.1016/0375-9601(77)90053-6
DO - 10.1016/0375-9601(77)90053-6
M3 - Article
VL - 60
SP - 456
EP - 460
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
SN - 0375-9601
IS - 5
ER -