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

doi:10.1063/1.1559139

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	6582-6593
Number of pages	12
Journal	Journal of Chemical Physics
Volume	118
Issue number	14
DOIs	https://doi.org/10.1063/1.1559139
Publication status	Published - Apr 8 2003

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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