Ge (2), Ge (1) and Ge-E′ centers in irradiated Ge-doped silica: a first-principles EPR study

Abstract : We present a first-principles investigation of Ge paramagnetic centers in Ge-doped vitreous silica (v-SiO2) based on calculations of the electron paramagnetic resonance (EPR) parameters. We infer, by analyzing g-values differences with respect to our Ge-E′ configurations, that the EPR signal of the Ge(2) center may arise from Ge forward-oriented (Ge-FO) configurations, where the unpaired spin is localized at a three-fold Ge atom featuring a weak bond with a three-fold O atom, ∼ 1.9 Å long. Moreover we show that two-fold Ge atoms, i.e. the germanium lone pair centers (GLPC), under irradiation can easily convert into Ge-FO configurations consistently with experimental observations.
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https://hal-ujm.archives-ouvertes.fr/ujm-01185806
Contributor : Sylvain Girard <>
Submitted on : Friday, August 21, 2015 - 3:26:49 PM
Last modification on : Thursday, September 5, 2019 - 10:40:15 AM

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L. Giacomazzi, Layla Martin-Samos, Aziz Boukenter, Youcef Ouerdane, Sylvain Girard, et al.. Ge (2), Ge (1) and Ge-E′ centers in irradiated Ge-doped silica: a first-principles EPR study. Optical Materials Express, OSA pub, 2015, 5 (5), pp.1054-1064. ⟨10.1364/OME.5.001054⟩. ⟨ujm-01185806⟩

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