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Open AccessArticle

The Predictive Power of Different Projector-Augmented Wave Potentials for Nuclear Quadrupole Resonance

1
Department of Computational and Data Sciences, George Mason University, Fairfax, VA 22030, USA
2
Department of Physics and Astronomy, George Mason University, Fairfax, VA 22030, USA
3
Quantum Materials Center, George Mason University, Fairfax, VA 22030, USA
*
Author to whom correspondence should be addressed.
Current address: Data Analytics Department, MITRE Corporation, 7515 Colshire Drive, McLean, VA 22102, USA.
Crystals 2019, 9(10), 507; https://doi.org/10.3390/cryst9100507
Received: 8 August 2019 / Revised: 12 September 2019 / Accepted: 25 September 2019 / Published: 28 September 2019
(This article belongs to the Special Issue NQR of Polymorphic Crystals)
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. View Full-Text
Keywords: nuclear magnetic resonance; nuclear quadrupole resonance; electric field gradient; efg; density functional theory; projector-augmented wave method; paw nuclear magnetic resonance; nuclear quadrupole resonance; electric field gradient; efg; density functional theory; projector-augmented wave method; paw
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MDPI and ACS Style

Ansari, J.N.; Sauer, K.L.; Glasbrenner, J.K. The Predictive Power of Different Projector-Augmented Wave Potentials for Nuclear Quadrupole Resonance. Crystals 2019, 9, 507.

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