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 | |
| Publication status | Published - 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