Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters
Résumé
This work aims at studying the influence of structural parameters on the computations of 93 Nb 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 are used for the calculation of the spectroscopic properties.
Domaines
Chimie théorique et/ou physique
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Gautier_et al_Computing of 93Nb NMR Parameters of Solid-State Niobates.pdf (1.01 Mo)
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