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

作者: 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
隶属关系:
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
期: 卷 60, 编号 3 (2019)
页面: 412-419
栏目: Article
URL: https://journals.rcsi.science/0022-4766/article/view/162074
DOI: https://doi.org/10.1134/S0022476619030090
ID: 162074

如何引用文章

全文:

开放存取

##reader.subscriptionAccessGranted##
受限制的访问

订阅存取

详细
作者简介
参考
补充文件
统计

详细

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.

关键词

NMR, DFT, niobates, chemical shift, quadrupolar interaction

作者简介

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
法国, Rennes; Ouargla

S. Landron

Univ Rennes, Ecole Nationale Supérieure de Chimie de Rennes

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