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

Vasili Perebeinos·Philip B. Allen·M. Weinert
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Abstract

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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Vasili Perebeinos, Philip B. Allen, M. Weinert. 2000-05-08. First-principles calculations of the self-trapped exciton in crystalline NaCl. https://doi.org/10.1103/physrevb.62.12589

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