Understanding how yttrium doping influences the properties of nickel ferrite – Combined experimental and computational study

Abstract

© 2019 Elsevier Ltd and Techna Group S.r.l. Activation energies of nickel ferrite samples containing different amounts of yttrium (Y) were experimentally determined. In order to understand the influence of Y ions to selected properties of nickel ferrite, a computational analysis based on density functional theory (DFT) calculations has been performed. DFT calculations provided deeper understanding of the structural effects introduced by the presence of Y ions and contributed to the explanations of conductivity. In order to track the changes in magnetic properties, spin polarized formalism was adopted, which enabled us to assess to what extent Y doping might influence the magnetic properties of nickel ferrite. Band structure calculations have been performed in order to obtain information about band gaps, while analysis of total and partial density of states (TDOS and PDOS, respectively) have indicated the overall contribution of different states and Y ion.