An Ab Initio Study of Self-Trapped Excitons in Alpha-Quartz
Journal Article
·
· Journal of Chemical Physics, 118(14):6582-6593
The structure and properties of self-trapped excitons (STE), were investigated using density functional theory (DFT) and wavefunction based methods (UHF, UMP2, CAS-SCF and ccsd(t)). The accuracy of DFT results was investigated by performing more accurate electronic structure calculations on cluster configurations extracted from bulk DFT calculations of the STE in alpha-quartz. Two luminescent STEs were found, as well as a non-radiative state at a crossing of the singlet and triplet surfaces. It was determined that the PW91 functional under-estimates the energy of the triplet state, and that this error is greater with greater delocalization of the excess spin density of the state.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15005587
- Report Number(s):
- PNNL-SA-37705; 2392; KC0301020
- Journal Information:
- Journal of Chemical Physics, 118(14):6582-6593, Journal Name: Journal of Chemical Physics, 118(14):6582-6593 Journal Issue: 14 Vol. 118; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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