The Predictive Power of Different Projector-Augmented Wave Potentials for Nuclear Quadrupole Resonance
The projector-augmented wave (PAW) method is used to calculate electric field gradients (EFG) for various PAW potentials. A variety of crystals containing reactive nonmetal, simple metal, and transition elements, are evaluated in order to determine the predictive ability of the PAW method for the de...
Saved in:
Published in | Crystals (Basel) Vol. 9; no. 10; p. 507 |
---|---|
Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Basel
MDPI AG
01.10.2019
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | The projector-augmented wave (PAW) method is used to calculate electric field gradients (EFG) for various PAW potentials. A variety of crystals containing reactive nonmetal, simple metal, and transition elements, are evaluated in order to determine the predictive ability of the PAW method 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. |
---|---|
ISSN: | 2073-4352 2073-4352 |
DOI: | 10.3390/cryst9100507 |