Anisotropy of hyperfine interactions as a tool for interpretation of NMR spectra in magnetic materials

Approach for interpretation of nuclear magnetic resonance (NMR) spectra in magnetic materials is presented, consisting in employing the anisotropy of hyperfine interaction. The anisotropic parts of hyperfine magnetic fields on 57Fe nuclei are calculated ab initio for a model example of lithium ferrite and utilized to assign the experimental NMR spectral lines to iron sites in the crystal structure.

Highlights► Approach for interpretation of NMR spectra in magnetic materials is presented. ► 57Fe NMR in lithium spinel ferrite as a model example. ► Anisotropy of hyperfine interaction calculated ab initio and compared to NMR experiment. ► Assignment of NMR lines to individual crystal sites in the structure.