Abstract
Employing both experimental and first-principle techniques, the structural, dielectric, magnetic, and electronic characteristics of spinel-structured copper ferrite (CuFe2O4) nanoparticles (NPs) are examined. The CuFe2O4 NPs are synthesized by a co-precipitation technique (CPT) and characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), vibrating sample magnetometer (VSM), and X-ray photoelectron spectroscopy (XPS). The SEM results display that the CuFe2O4 NPs possess mixed spinel phases. The composition of NP elements is determined via Energy-dispersive X-ray (EDX) spectroscopy. The magnetization and coercivity are evaluated by VSM measurements. The principal peaks of the O 1s, Cu 2p, and Fe 2p states are appeared at peculiar binding energies in XPS spectra. The magnetic features and electronic structures of the CuFe2O4 NPs are examined via density functional theory (DFT) together with on-site correction for Coulomb interaction using the generalized gradient approach (GGA + U) technique for exchange and correlation term. The CuFe2O4 NPs derived from the bulk spinel structure possess a magnetic semiconducting character. The results of density of states (DOSs) reveal an insulating character having an energy band gap of -1.75 eV for both spin channels. The local magnetic moments display a ferrimagnetic spin arrangement in the CuFe2O4 nanostructure, manifesting through the hybridized d states of Fe/Cu and the p orbitals of O atoms. The K-edge X-ray absorption spectra (XAS) of Cu, Fe, and O ions in the CuFe2O4 nanostructure are also modeled with GGA + U technique and compared with the XPS results. The structural features of the local environment of Cu2+, Fe3+, and O2- ions are scrutinized theoretically to discern the ion sites centered at octahedral or tetrahedral lattice voids. The alternating current (AC) conductivity diminishes with the augmentation in frequency, yielding a semiconductive nature. The characterization of CuFe2O4 NPs can provide insights into their preferential magnetic and dielectric behaviors applicable in miniature magnetoelectronic and energy-storage devices.