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Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

Abstract:

Structural assignments are determined for 77Se and 73Ge chemical shifts through density-functional NMR calculations for GeSe2, Ge4 Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured 77Se isotropic chemical shifts and anisotropies is found for the GeSe2 crystal, for which experimental data are available. These assignments provide a consistent interpretation of experimental 77Se spectra of Gex Se1-x glasses, indicating that the contribution from Ge-Se-S...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.82.020202

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Journal:
PHYSICAL REVIEW B
Volume:
82
Issue:
2
Publication date:
2010-07-30
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
URN:
uuid:ea41fda6-bab0-453d-b10e-7ba8db6049e2
Source identifiers:
179037
Local pid:
pubs:179037
Language:
English

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