A first principles study of positively charged oxygen vacancies migration in pure and Ge-doped amorphous silica

N. Richard 1 Sébastien Girard 1 L. Martin-Samos 2 A. Boukenter 3 Y. Ouerdane 3 J.-P. Meunier 3
1 DCRE CEA - Département de Conception et Réalisation des Experimentations, CEA-DIF
2 Dipartimento di Fisica
3 LHC - Laboratoire Hubert Curien [Saint Etienne]
Abstract : Using first principles calculations in a periodic amorphous silica supercell, we calculated the energies and the migration barriers of a positively charged oxygen vacancy in pure and germanium-doped silica. The results show that the puckered and dimer structures of the Si-E' and of the Ge-E' centers are quite similar. The puckered structure of the Si-E' center is not affected by the presence of a germanium atom in its surroundings. Moreover, our calculation shows that in the presence of a germanium atom as first neighbour of an oxygen vacancy, Ge-E' rather than Si-E' are preferably created in silica.
Keywords : Point defects Density functional theory Silica
Document type :
Journal articles
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https://hal-ujm.archives-ouvertes.fr/ujm-00297531
Contributor : Youcef Ouerdane <>
Submitted on : Wednesday, July 16, 2008 - 10:39:12 AM
Last modification on : Tuesday, August 6, 2019 - 9:02:30 AM

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N. Richard, Sébastien Girard, L. Martin-Samos, A. Boukenter, Y. Ouerdane, et al.. A first principles study of positively charged oxygen vacancies migration in pure and Ge-doped amorphous silica. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Elsevier, 2008, 266, pp.2719-2722. ⟨10.1016/j.nimb.2008.03.105⟩. ⟨ujm-00297531⟩

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