PHOTOABSORPTION OF THE NEUTRAL OXYGEN VACANCY IN SILICATE AND GERMANOSILICATE GLASSES - FIRST-PRINCIPLES CALCULATIONS

Authors
STEFANOV BB RAGHAVACHARI K
Citation
Bb. Stefanov et K. Raghavachari, PHOTOABSORPTION OF THE NEUTRAL OXYGEN VACANCY IN SILICATE AND GERMANOSILICATE GLASSES - FIRST-PRINCIPLES CALCULATIONS, Physical review. B, Condensed matter, 56(9), 1997, pp. 5035-5038
Citations number
27
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
56
Issue
9
Year of publication
1997
Pages
5035 - 5038
Database
ISI
SICI code
0163-1829(1997)56:9<5035:POTNOV>2.0.ZU;2-V
Abstract
The photoabsorption of the neutral oxygen vacancy defects in silicate and germanosilicate glasses has been studied by first-principles quant um chemical techniques. The lowest singlet-to-singlet excitations in t hese 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 dif fuse Rydberg-type orbital. Such excitations are too high in energy to contribute significantly to the 5 eV absorption band in silicate and g ermanosilicate glasses.