Hyperjemné interakce a elektronová struktura magnetitu

Řezníček, Richard

The present work focuses on analyses of the experimental 57 Fe nuclear magnetic resonance data and the results of ab initio calculations in order to achieve deeper insight into the hyperfine and electronic structure of magnetite both below and above the Verwey phase transition. Parameters of hyperfine interactions and electronic structure data of the Cc phase of magnetite were extracted from the results of ab initio calculations based on the recently reported crystal structure. Published experimental dependences of the 57 Fe nuclear magnetic resonance frequencies on the external magnetic field direction were quantitatively reanalyzed, yielding hyperfine anisotropy data, which were compared to the analogous hyperfine field parameters from the ab initio calculations. The findings were interpreted in the context of up-to-date charge ordering models for magnetite. Attention was also paid to the impact of various cationic substitutions and defects on the electronic structure and hyperfine interactions in magnetite manifested in the 57 Fe nuclear magnetic resonance spectra: below the Verwey transition, signal intensity shifts in the spectra were analyzed; above the Verwey transition, the mean field model was adapted for an analysis of temperature dependence of satellite signal frequencies, while the anomalous...

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