Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to ²³Na NMR in layered vanadium phosphates.

Journal article

This article presents ab initio calculations of electric field gradient (EFG) parameters as a tool for the structural characterization of paramagnetic crystalline compounds. Previously reported ²³Na NMR parameters of vanadium + IV containing vanado-phosphate compounds were computed within density functional theory using both cluster and fully periodic approaches. Quadrupolar parameter values measured by ²³Na NMR experiments were reproduced with a level of accuracy comparable to that achievable in diamagnetic compounds and allowed the assignment of observed ²³Na NMR signals. This work demonstrates the utility of the periodic planewave pseudopotential + PAW approach for the calculation of EFG parameters in paramagnetic compounds.

Authors: Cuny, J; Yates, JR; Gautier, R; Furet, E; Le Fur, E

• Publication status: Published
• Journal: Magnetic resonance in chemistry : MRC
• Volume: 48 Suppl 1
• Issue: SUPPL. 1
• Pages: S171-S175
• Publication date: 2010-12-01
• DOI: 10.1002/mrc.2674
• EISSN: 1097-458X
• ISSN: 0749-1581
• Language: English
• Keywords: Phosphates; Models, Molecular; Electromagnetic Fields; Vanadium Compounds; Crystallography, X-Ray; Quantum Theory; Sodium; Magnetic Resonance Spectroscopy; Magnetics