TY - JOUR
T1 - Defect state model for localized excitations in LiF
AU - Zunger, Alex
AU - Freeman, A. J.
N1 - Funding Information:
* Supported by the National Science Foundation and the Air
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
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.
UR - http://www.scopus.com/inward/record.url?scp=33744681428&partnerID=8YFLogxK
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
AN - SCOPUS:33744681428
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 -