Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to ²³Na NMR in layered vanadium phosphates.
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.
Cuny
J
J
Ecole Nationale Supérieure de Chimie de Rennes, CNRS, UMR 6226 Sciences Chimiques de Rennes, Avenue du Général Leclerc, CS 50837, 35708 Rennes Cedex 7, France.
Yates
J R
JR
Gautier
R
R
Furet
E
E
Le Fur
E
E
Le Pollès
L
L
D018360:Crystallography, X-Ray; D004574:Electromagnetic Fields; D009682:Magnetic Resonance Spectroscopy; D008280:Magnetics; D008958:Models, Molecular; D010710:Phosphates / Q000737:chemistry*; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry*; D017968:Vanadium Compounds / Q000737:chemistry*
D010710:Phosphates; D017968:Vanadium Compounds; D012964:Sodium