Open Access
Open access
Materials, volume 15, issue 9, pages 3347

GIPAW Pseudopotentials of d Elements for Solid-State NMR

Publication typeJournal Article
Publication date2022-05-06
Journal: Materials
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor3.4
ISSN19961944
General Materials Science
Abstract

Computational methods are increasingly used to support interpreting, assigning and predicting the solid-state nuclear resonance magnetic spectra of materials. Currently, density functional theory is seen to achieve a good balance between efficiency and accuracy in solid-state chemistry. To be specific, density functional theory allows the assignment of signals in nuclear resonance magnetic spectra to specific sites and can help identify overlapped or missing signals from experimental nuclear resonance magnetic spectra. To avoid the difficulties correlated to all-electron calculations, a gauge including the projected augmented wave method was introduced to calculate nuclear resonance magnetic parameters with great success in organic crystals in the last decades. Thus, we developed a gauge including projected augmented pseudopotentials of 21 d elements and tested them on, respectively, oxides or nitrides (semiconductors), calculating chemical shift and quadrupolar coupling constant. This work can be considered the first step to improving the ab initio prediction of nuclear magnetic resonance parameters, and leaves open the possibility for inorganic compounds to constitute an alternative standard compound, with respect to tetramethylsilane, to calculate the chemical shift. Furthermore, this work represents the possibility to obtain results from first-principles calculations, to train a machine-learning model to solve or refine structures using predicted nuclear magnetic resonance spectra.

Citations by journals

1
PRX Energy
PRX Energy, 1, 25%
PRX Energy
1 publication, 25%
Zeitschrift fur Anorganische und Allgemeine Chemie
Zeitschrift fur Anorganische und Allgemeine Chemie, 1, 25%
Zeitschrift fur Anorganische und Allgemeine Chemie
1 publication, 25%
Journal of Physics Condensed Matter
Journal of Physics Condensed Matter, 1, 25%
Journal of Physics Condensed Matter
1 publication, 25%
1

Citations by publishers

1
American Physical Society (APS)
American Physical Society (APS), 1, 25%
American Physical Society (APS)
1 publication, 25%
Wiley
Wiley, 1, 25%
Wiley
1 publication, 25%
IOP Publishing
IOP Publishing, 1, 25%
IOP Publishing
1 publication, 25%
1
  • We do not take into account publications that without a DOI.
  • Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
  • Statistics recalculated weekly.
Metrics
Share
Cite this
GOST |
Cite this
GOST Copy
Tantardini C. et al. GIPAW Pseudopotentials of d Elements for Solid-State NMR // Materials. 2022. Vol. 15. No. 9. p. 3347.
GOST all authors (up to 50) Copy
Tantardini C., Kvashnin A. G., Ceresoli D. GIPAW Pseudopotentials of d Elements for Solid-State NMR // Materials. 2022. Vol. 15. No. 9. p. 3347.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.3390/ma15093347
UR - https://doi.org/10.3390%2Fma15093347
TI - GIPAW Pseudopotentials of d Elements for Solid-State NMR
T2 - Materials
AU - Tantardini, Christian
AU - Kvashnin, Alexander G.
AU - Ceresoli, Davide
PY - 2022
DA - 2022/05/06 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 3347
IS - 9
VL - 15
SN - 1996-1944
ER -
BibTex |
Cite this
BibTex Copy
@article{2022_Tantardini
author = {Christian Tantardini and Alexander G. Kvashnin and Davide Ceresoli},
title = {GIPAW Pseudopotentials of d Elements for Solid-State NMR},
journal = {Materials},
year = {2022},
volume = {15},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {may},
url = {https://doi.org/10.3390%2Fma15093347},
number = {9},
pages = {3347},
doi = {10.3390/ma15093347}
}
MLA
Cite this
MLA Copy
Tantardini, Christian, et al. “GIPAW Pseudopotentials of d Elements for Solid-State NMR.” Materials, vol. 15, no. 9, May. 2022, p. 3347. https://doi.org/10.3390%2Fma15093347.
Found error?