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

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...

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Bibliographic Details
Main Authors: Jaafar N. Ansari, Karen L. Sauer, James K. Glasbrenner
Format: Article
Language:English
Published: MDPI AG 2019-09-01
Series:Crystals
Subjects:
nuclear magnetic resonance
nuclear quadrupole resonance
electric field gradient
efg
density functional theory
projector-augmented wave method
paw
Online Access:https://www.mdpi.com/2073-4352/9/10/507

Internet

https://www.mdpi.com/2073-4352/9/10/507

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