Ionization threshold of crystalline LiF
- 1 August 1999
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 60 (6) , 3777-3786
- https://doi.org/10.1103/physrevb.60.3777
Abstract
The ionization threshold for crystalline LiF is calculated using a cluster embedded model. The experimental ionization threshold is 9.8 eV; however, previous band and cluster model calculations gave 14–15 eV. These earlier calculations used a crystal having a perfect lattice. In the present work, a crystal with lattice defects is introduced. The calculated surface and bulk ionization thresholds are 8.1 and 8.7 eV, respectively, showing good correspondence with experiment. The electron affinity and other band parameters are also studied.Keywords
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