Abstract

Temperature dependence of nuclear magnetic resonance (NMR) spectra of 47Ti and 49Ti in polycrystallineilmenite FeTiO3 was measured in the range from 5 to 300 K under an external magnetic field of 9.401 T.NMR spectra collected between 300 and 77 K exhibit a resolved quadrupole splitting. Theelectric field gradient (EFG) tensor was evaluated for Ti nuclei and the ratio of 47Ti and49Ti nuclear quadrupole moments was refined during the fitting procedure. Below 77 K, the finestructure of quadrupole splitting disappears due to the enormous increase of anisotropy.As a counterpart, ab initio calculations were performed using full potential augmented planewaves + local orbitals. The calculated EFG tensors for Ti and Fe were compared to the experimental onesevaluated from NMR and the Mössbauer spectroscopy experiments.

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