An ab initio study of self-trapped excitons in α-quartz

Renee M. Van Ginhoven, Hannes Jonsson, Kirk A. Peterson, Michel Dupuis, L. René Corrales

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

A study was conducted on the energetics and structures of three different self-trapped exciton (STE) structures for quartz, which were predicted by plane-wave density functional theory (DFT) calculations. The STE-Si state was found to be stable in cluster calculations using UHF, and in a supercell calculation using plane-wave DFT. This structure was very near a curve crossing of the triplet and singlet surfaces, and may correspond to a nonradiative transition to the ground state.

Original languageEnglish
Pages (from-to)6582-6593
Number of pages12
JournalJournal of Chemical Physics
Volume118
Issue number14
DOIs
Publication statusPublished - Apr 8 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Van Ginhoven, R. M., Jonsson, H., Peterson, K. A., Dupuis, M., & René Corrales, L. (2003). An ab initio study of self-trapped excitons in α-quartz. Journal of Chemical Physics, 118(14), 6582-6593. https://doi.org/10.1063/1.1559139