Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters (CROSBI ID 264438)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Saouli, I. ; Landron, S. ; Perić, Berislav ; Boutarfaia, A. ; Kouvatas, C. ; Le Pollès, L. ; Cuny, J. ; Gautier, R.
engleski
Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters
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.
NMR ; DFT ; niobates ; chemical shift ; quadrupolar interaction
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Podaci o izdanju
60 (3)
2019.
412-419
objavljeno
0022-4766
1573-8779
10.1134/s0022476619030090