Physics – Condensed Matter – Materials Science
Scientific paper
2007-07-10
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.76.165122
A DFT-based method is presented which allows the computation of all-electron NMR shifts of metallic compounds with periodic boundary conditions. NMR shifts in metals measure two competing physical phenomena. Electrons interact with the applied magnetic field (i) as magnetic dipoles (or spins), resulting in the Knight shift, (ii) as moving electric charges, resulting in the chemical (or orbital) shift. The latter is treated through an extension to metals of the Gauge Invariant Projector Augment Wave(GIPAW) developed for insulators. The former is modeled as the hyperfine interaction between the electronic spin polarization and the nuclear dipoles. NMR shifts are obtained with respect to the computed shieldings of reference compounds, yielding fully ab-initio quantities which are directly comparable to experiment. The method is validated by comparing the magnetic susceptibility of interacting and non-interacting homogeneous gas with known analytical results, and by comparing the computed NMR shifts of simple metals with experiment.
d'Avezac Mayeul
Marzari Nicola
Mauri Francesco
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