Effects of inverse degree on electronic structure and electron energy-loss spectrum in zinc ferrites

• Published in: Solid state communications Vol. 223; pp. 12 - 15
• Main Authors: Sun, D., Wang, M.X., Zhang, Z.H., Tao, H.L., He, M., Song, B., Li, Q.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.12.2015
• Subjects: Electron energy-loss spectroscopy; First-principles calculation; Inverse structure; Zinc ferrite; Zinc ferrite; First-principles calculation; Electron energy-loss spectroscopy; Inverse structure
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2015.09.004

First-principles calculations were performed to study the effects of inverse degree in zinc ferrite on electronic structure and properties. The electron energy-loss near-edge fine structure (ELNES) were simulated, and the splitting of peak and intensities of the oxygen K-edges can be used to identify the inversion of zinc ferrite. More Fe3+ transferring from the octahedral sites to the tetrahedral sites lead to the changing of the ligand shells surrounding the absorbing atom, accounting for the observed changing in ELNES. The standard criterion for determining the reversal extent of the cations in zinc ferrite by ELNES was given. •The spectrum of oxygen K-edges can be used to identify the inversion of zinc ferrite.•More Fe3+ transferring lead to the changing of the ligand shells.•Standard criterion for determining the reversal extent in zinc ferrite by ELNES was given.