Synthesis and Investigation of Structural, Magnetic and Electronic Properties of Soft Ferrites: An Experimental and Density Functional Theory Approach

Abstract

The structural, electronic and magnetic properties of nickel ferrite (NiFe2O4) are studied by employing both experimental as well as theoretical approach. Experimentally the sol- gel method was employed for the synthesis and different experimental characterizations such as XRD, FTIR, SEM and VSM were used to investigate its different properties. Theoretically we worked under the frame wok of DFT using CASTEP code and some approximations like LDA, LSDA and GGA. XRD confirms the fcc structure of sample with lattice constant of 8.20 Å belonging to space group fd-3m. FTIR spectrum revealed the absorption peak at 598 cm -1 which is due to octahedral site in the inverse spinal NiFe2O4. SEM was used for the investigation of surface morphology and showed the agglomeration with non-uniform particle sizes. The magnetic properties are derived from M-H loop using VSM which confirm the soft magnetic nature of the NFO with magnetic moment 2.63 . Theoretically DFT was used and all work done in CASTEP code using different approximations. It was revealed that LSDA failed to describe the magnetic structure of the present compound, that‘s why we move forward to use GGA which provide reliable results with best agreement with the experimental results like lattice parameters, Band gap, electronic and the magnetic properties