GIPAW Pseudopotentials of d Elements for Solid-State NMR.

Area of Science:

• Solid-state chemistry
• Computational materials science
• Spectroscopy

Background:

• Density functional theory (DFT) offers a balance of efficiency and accuracy for solid-state chemistry.
• DFT aids in assigning NMR spectral signals and identifying spectral anomalies.
• Gauge-including projector augmented wave (GIPAW) methods are effective for organic crystals but less explored for inorganic materials.

Purpose of the Study:

• To develop and test gauge-including projected augmented pseudopotentials for 21 d-elements.
• To calculate chemical shift and quadrupolar coupling constants for inorganic compounds.
• To advance ab initio prediction of nuclear magnetic resonance (NMR) parameters for materials science.

Main Methods:

• Development of gauge-including projected augmented pseudopotentials for 21 d-elements.
• Application of these pseudopotentials to calculate NMR parameters (chemical shift, quadrupolar coupling constant).
• Testing on oxides and nitrides, including semiconductors.

Main Results:

• Successful calculation of chemical shift and quadrupolar coupling constants for d-elements in oxides and nitrides.
• Demonstration of the potential for ab initio prediction of NMR parameters in inorganic materials.
• Establishment of a foundation for using inorganic compounds as NMR chemical shift standards.

Conclusions:

• The developed pseudopotentials represent a significant step towards improved ab initio NMR parameter prediction.
• This work opens avenues for inorganic compounds as alternative NMR chemical shift standards.
• The findings facilitate the use of first-principles calculations to train machine learning models for structural analysis using NMR spectra.