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 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
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 journal › Article
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TY - JOUR
T1 - An ab initio study of self-trapped excitons in α-quartz
AU - Van Ginhoven, Renee M.
AU - Jonsson, Hannes
AU - Peterson, Kirk A.
AU - Dupuis, Michel
AU - René Corrales, L.
PY - 2003/4/8
Y1 - 2003/4/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0038298725&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0038298725&partnerID=8YFLogxK
U2 - 10.1063/1.1559139
DO - 10.1063/1.1559139
M3 - Article
AN - SCOPUS:0038298725
VL - 118
SP - 6582
EP - 6593
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 14
ER -