The predictive power of different projector-augmentedwave potentials for nuclear quadrupole resonance

Abstract

The projector-augmented wave (PAW) method is used to calculate electric field gradients (EFG) for various PAWpotentials. A variety of crystals containing reactive nonmetal, simple metal, and transition elements, are evaluated in order to determine the predictive ability of the PAWmethod for the determination of nuclear quadrupole resonance frequencies in previously unstudied materials and their polymorphs. All results were compared to experimental results and, where possible, to previous density functional theory (DFT) calculations. The EFG at the 14N site of NaNO2 is calculated by DFT for the first time. The reactive nonmetal elements were not very sensitive to the variation in PAW potentials, and calculations were quite close to experimental values. For the other elements, the various PAW potentials led to a clear spread in EFG values, with no one universal potential emerging. Within the spread, there was agreement with other ab initio models.