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

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Quartz
quartz
excitons
Density functional theory
plane waves
density functional theory
Electron transitions
Ground state
ground state
curves
LDS 751

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

An ab initio study of self-trapped excitons in α-quartz. / Van Ginhoven, Renee M.; Jonsson, Hannes; Peterson, Kirk A.; Dupuis, Michel; René Corrales, L.

In: Journal of Chemical Physics, Vol. 118, No. 14, 08.04.2003, p. 6582-6593.

Research output: Contribution to journalArticle

Van Ginhoven, RM, Jonsson, H, Peterson, KA, Dupuis, M & René Corrales, L 2003, 'An ab initio study of self-trapped excitons in α-quartz', Journal of Chemical Physics, vol. 118, no. 14, pp. 6582-6593. https://doi.org/10.1063/1.1559139
Van Ginhoven RM, Jonsson H, Peterson KA, Dupuis M, René Corrales L. An ab initio study of self-trapped excitons in α-quartz. Journal of Chemical Physics. 2003 Apr 8;118(14):6582-6593. https://doi.org/10.1063/1.1559139
Van Ginhoven, Renee M. ; Jonsson, Hannes ; Peterson, Kirk A. ; Dupuis, Michel ; René Corrales, L. / An ab initio study of self-trapped excitons in α-quartz. In: Journal of Chemical Physics. 2003 ; Vol. 118, No. 14. pp. 6582-6593.
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