Photoabsorption of the neutral oxygen vacancy in silicate and germanosilicate glasses: First-principles calculations
- 1 September 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 56 (9), 5035-5038
- https://doi.org/10.1103/physrevb.56.5035
Abstract
The photoabsorption of the neutral oxygen vacancy defects in silicate and germanosilicate glasses has been studied by first-principles quantum chemical techniques. The lowest singlet-to-singlet excitations in these defects occur around 7.0 eV, and involve promotion of an electron from a bonding orbital between the adjacent Si (or Ge) atoms to a diffuse Rydberg-type orbital. Such excitations are too high in energy to contribute significantly to the 5 eV absorption band in silicate and germanosilicate glasses.Keywords
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