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 |
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Pages (from-to) | 6582-6593 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 14 |
DOIs | |
Publication status | Published - Apr 8 2003 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry