First-principles calculations of the self-trapped exciton in crystalline NaCl

Details First-principles calculations of the self-trapped exciton in crystalline NaCl First-principles calculations of the self-trapped exciton in crystalline NaCl

2000-03-16

arxiv.org/abs/cond-mat/0003288v2

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages with 4 embeddded figures

Scientific paper

10.1103/PhysRevB.62.12589

The atomic and electronic structure of the lowest triplet state of the off-center (C2v symmetry) self-trapped exciton (STE) in crystalline NaCl is calculated using the local-spin-density (LSDA) approximation. In addition, the Franck-Condon broadening of the luminescence peak and the a1g -> b3u 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.

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