Computing of 93Nb NMR parameters of solid-state niobates. The geometry matters

Abstract

This work aims at studying the influence of structural parameters on computations of the 93Nb quadrupolar interaction and chemical shift parameters in various niobates using first-principles approaches. We demonstrate that some of the computed NMR parameters, especially the isotropic chemical shift and the quadrupolar coupling constant, may differ either the X-ray crystal structure or a relaxed structure used for the calculation of the spectroscopic properties.