Pregled bibliografske jedinice broj: 999547
Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters
Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters // Journal of structural chemistry, 60 (2019), 3; 412-419 doi:10.1134/s0022476619030090 (međunarodna recenzija, članak, znanstveni)
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Naslov
Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters
Autori
Saouli, I. ; Landron, S. ; Perić, Berislav ; Boutarfaia, A. ; Kouvatas, C. ; Le Pollès, L. ; Cuny, J. ; Gautier, R.
Izvornik
Journal of structural chemistry (0022-4766) 60
(2019), 3;
412-419
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
NMR ; DFT ; niobates ; chemical shift ; quadrupolar interaction
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
