First-principles calculations of NMR parameters for phosphate materials

Abstract

In this short review, we discuss the ability to reproduce NMR parameters in the case of phosphates materials through electronic structure calculation within density functional theory linear response. Indeed, the gauge-including projector-augmented wave is today largely used by the solid-state NMR community as a tool for structural determination and it has been applied to a large variety of materials. We emphasise on the crucial points that should be taken into account to perform such calculations. In particular, we discuss the influence of the electronic structure and of the geometry on the calculation of NMR parameters. To illustrate the review, we present experimental and theoretical comparison of (31)P, (1)H and (23)Na NMR data on a series of sodium phosphate systems.