Enviar artigo por via de e-mail Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters
- Autores: Saouli I.1,2, Landron S.1, Peric B.1,3, Boutarfaia A.2, Kouvatas C.1, Le Pollès L.1, Cuny J.4, Gautier R.1
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Afiliações:
- Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes
- Faculté des Sciences et de la Technologie et Sciences de la Matière
- Laboratory for Solid-State and Complex Compounds Chemistry, Division of Materials Chemistry
- Laboratoire de Chimie et Physique Quantiques, IRSAMC
- Edição: Volume 60, Nº 3 (2019)
- Páginas: 412-419
- Seção: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/162074
- DOI: https://doi.org/10.1134/S0022476619030090
- ID: 162074
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Resumo
This work aims at studying the influence of structural parameters on computations of the 93Nb quadrupolar interaction and chemical shift parameters in various niobates using first-principles approaches. We demonstrate that some of the computed NMR parameters, especially the isotropic chemical shift and the quadrupolar coupling constant, may differ either the X-ray crystal structure or a relaxed structure used for the calculation of the spectroscopic properties.
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Sobre autores
I. Saouli
Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes; Faculté des Sciences et de la Technologie et Sciences de la Matière
Email: rgautier@ensc-rennes.fr
França, Rennes; Ouargla
S. Landron
Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes
Email: rgautier@ensc-rennes.fr
França, Rennes
B. Peric
Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes; Laboratory for Solid-State and Complex Compounds Chemistry, Division of Materials Chemistry
Email: rgautier@ensc-rennes.fr
França, Rennes; Zagreb
A. Boutarfaia
Faculté des Sciences et de la Technologie et Sciences de la Matière
Email: rgautier@ensc-rennes.fr
Argélia, Ouargla
C. Kouvatas
Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes
Email: rgautier@ensc-rennes.fr
França, Rennes
L. Le Pollès
Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes
Email: rgautier@ensc-rennes.fr
França, Rennes
J. Cuny
Laboratoire de Chimie et Physique Quantiques, IRSAMC
Email: rgautier@ensc-rennes.fr
França, Toulouse
R. Gautier
Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes
Autor responsável pela correspondência
Email: rgautier@ensc-rennes.fr
França, Rennes
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