Spectroscopic features of dimer and dangling bond E ' centres in amorphous silica

We performed first-principle embedded cluster calculations of the hyperfine parameters, g-tensors and optical excitation energies for the dimer and backprojected configurations of the E' centre in amorphous silica. The optical transition energies of these defects are calculated for the first ti...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2005-03, Vol.17 (8), p.1311-1318
Main Authors: Mukhopadhyay, Sanghamitra, Sushko, Peter V, Mashkov, Vladimir A, Shluger, Alexander L
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Exact sciences and technology
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Physics
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Summary:We performed first-principle embedded cluster calculations of the hyperfine parameters, g-tensors and optical excitation energies for the dimer and backprojected configurations of the E' centre in amorphous silica. The optical transition energies of these defects are calculated for the first time. We predict a strong optical transition at about 6.3 eV for the dimer configuration and a relatively weak transition at 5.6 eV for the back-projected configuration of the E' centre. These predictions could be used for further experimental identification of these centres. Our results support the dimer model of the Es centre, and for the first time provide a full range of spectroscopic parameters for the backprojected configuration of the E' centre in amorphous silica.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/17/8/009