NMR Shielding in Metals Using the Augmented Plane Wave Method

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
Robert Laskowski, P Blaha

Abstract

We present calculations of solid state NMR magnetic shielding in metals, which includes both the orbital and the complete spin response of the system in a consistent way. The latter contains an induced spin-polarization of the core states and needs an all-electron self-consistent treatment. In particular, for transition metals, the spin hyperfine field originates not only from the polarization of the valence s-electrons, but the induced magnetic moment of the d-electrons polarizes the core s-states in opposite direction. The method is based on DFT and the augmented plane wave approach as implemented in the WIEN2k code. A comparison between calculated and measured NMR shifts indicates that first-principle calculations can obtain converged results and are more reliable than initially concluded based on previous publications. Nevertheless large k-meshes (up to 2 000 000 k-points in the full Brillouin-zone) and some Fermi-broadening are necessary. Our results show that, in general, both spin and orbital components of the NMR shielding must be evaluated in order to reproduce experimental shifts, because the orbital part cancels the shift of the usually highly ionic reference compound only for simple sp-elements but not for transitio...Continue Reading

References

Mar 1, 1987·Physical Review. B, Condensed Matter·S BlügelP H Dederichs
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Dec 23, 1996·Physical Review Letters·F MauriS G Louie
Aug 12, 2014·Physical Chemistry Chemical Physics : PCCP·C A DowningC R A Catlow

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Citations

Dec 8, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Christopher BenndorfRainer Pöttgen
Jun 8, 2017·Accounts of Chemical Research·Christopher BenndorfOliver Janka
Mar 11, 2020·Nature Communications·Wassilios PapawassiliouGeorgios Papavassiliou
Feb 24, 2020·The Journal of Chemical Physics·Peter BlahaLaurence D Marks
Jul 17, 2021·Nature Communications·Wassilios PapawassiliouAndrew J Pell

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Methods Mentioned

BETA
NMR

Software Mentioned

WIEN2k
APW

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