title: Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to ²³Na NMR in layered vanadium phosphates.
abstract: 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.affiliation: 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.
authors.forename: J
authors.initials: J
authors.lastname: Cuny
authors.forename: J R
authors.initials: JR
authors.lastname: Yates
authors.forename: R
authors.initials: R
authors.lastname: Gautier
authors.forename: E
authors.initials: E
authors.lastname: Furet
authors.forename: E
authors.initials: E
authors.lastname: Le Fur
authors.forename: L
authors.initials: L
authors.lastname: Le Pollès
mesh_terms: 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*
chemical_list: D010710:Phosphates; D017968:Vanadium Compounds; D012964:Sodium