Computing of  93 Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

I. Saouli; S. Landron; B. Peric; A. Boutarfaia; C. Kouvatas; L. Le Pollès; J. Cuny; R. Gautier

doi:10.1134/S0022476619030090

Computing of ⁹³Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

Authors: 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
Affiliations:
1. Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes
2. Faculté des Sciences et de la Technologie et Sciences de la Matière
3. Laboratory for Solid-State and Complex Compounds Chemistry, Division of Materials Chemistry
4. Laboratoire de Chimie et Physique Quantiques, IRSAMC
Issue: Vol 60, No 3 (2019)
Pages: 412-419
Section: Article
URL: https://journal-vniispk.ru/0022-4766/article/view/162074
DOI: https://doi.org/10.1134/S0022476619030090
ID: 162074

Cite item

Full Text

Open Access
Restricted Access

Access granted
Restricted Access

Subscription Access

Abstract
About the authors
References
Supplementary files
Statistics

Abstract

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.

Keywords

NMR, DFT, niobates, chemical shift, quadrupolar interaction

About the authors

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
France, Rennes; Ouargla

S. Landron

Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes

Email: rgautier@ensc-rennes.fr
France, 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
France, Rennes; Zagreb