[Pw_forum] Hyperfine interaction in Li-Mn compounds?

[Gregor Mali]

Dear PWscf/GIPAW users.

I am studying lithium-manganese oxides and lithium-manganese silicates.
Isotropic shifts of 6Li MAS NMR signals in these compounds are
predominantly determined by the contact hyperfine interaction (Fermi
shifts), i.e. by the interaction between 6Li nuclei and unpaired
electronic spins.

Is it possible to calculate these hyperfine shifts or the magnitude of
hyperfine interaction by the PWsfc/GIPAW module using job = 'hyperfine'.
I also wonder if the corresponding GIPAW input file requires any
additional input parameters. The option 'hyperfine' is, namely, not
documented in the INPUT_GIPAW.html file.

Best regards.

Gregor Mali



Gregor Mali
Kemijski institut/National Institute of Chemistry
Hajdrihova 19
SI-1001 Ljubljana

tel. +386 1 47 60 412
fax +386 1 47 60 300