Abstract
The atomic and electronic structure of the lowest triplet state of the off-center symmetry) self-trapped exciton in crystalline NaCl is calculated using the local-spin-density (LSDA) approximation. In addition, the Franck-Condon broadening of the luminescence peak and the absorption peak are calculated and compared to experiment. LSDA accurately predicts transition energies if the initial and final states are both localized or delocalized, but 1 eV discrepancies with experiment occur if one state is localized and the other is delocalized.
- Received 30 June 2000
DOI:https://doi.org/10.1103/PhysRevB.62.12589
©2000 American Physical Society