Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to 23Na NMR in layered vanadium phosphates
✍ Scribed by J. Cuny; J.R. Yates; R. Gautier; E. Furet; E. Le Fur; L. Le Pollès
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 200 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2674
No coin nor oath required. For personal study only.
✦ Synopsis
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 23 Na NMR parameters of vanadium +IV containing vanadophosphate compounds were computed within density functional theory using both cluster and fully periodic approaches. Quadrupolar parameter values measured by 23 Na NMR experiments were reproduced with a level of accuracy comparable to that achievable in diamagnetic compounds and allowed the assignment of observed 23 Na NMR signals. This work demonstrates the utility of the periodic planewave pseudopotential + PAW approach for the calculation of EFG parameters in paramagnetic compounds.