First-principles study of excitonic self-trapping in diamond

Francesco Mauri, Roberto Car

Research output: Contribution to journalArticlepeer-review

69 Scopus citations


We present a first-principles study of excitonic self-trapping in diamond. Our calculation provides evidence for self-trapping of the core exciton and gives a coherent interpretation of recent experimental x-ray absorption and emission data. Self-trapping does not occur in the case of a single valence exciton. We predict, however, that self-trapping should occur in the case of a valence biexciton. This process is accompanied by a large local relaxation of the lattice which could be observed experimentally.

Original languageEnglish (US)
Pages (from-to)3166-3169
Number of pages4
JournalPhysical review letters
Issue number17
StatePublished - 1995
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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