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First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2.

Abstract:

NMR parameters of (73)Ge and (17)O in vitreous GeO(2) and quartz GeO(2), including the isotropic shifts, the quadrupole coupling constants C(Q), and the electric-field-gradient asymmetry parameters η, are determined through density functional calculations. Clear correlations are established between (73)Ge shifts and the mean of the four neighboring Ge-O-Ge bond angles, and between C(Q) and η parameters of (17)O and the local Ge-O-Ge angle. Available experimental data for C(Q) and the correspo...

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Publication status:
Published

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Journal:
Journal of physics. Condensed matter : an Institute of Physics journal
Volume:
22
Issue:
14
Pages:
145501
Publication date:
2010-04-05
DOI:
EISSN:
1361-648X
ISSN:
0953-8984
URN:
uuid:e2ed60ed-1ca1-4324-819d-d50cca875261
Source identifiers:
178925
Local pid:
pubs:178925
Language:
English

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