Unveiling electronic structure and magnetic properties of AFe2O4 (A = Co, Ni, Zn, and Mg): Synergizing experimentation with DFT investigation

• Published in: Solid state communications 2024-04, Vol.382, p.115459, Article 115459
• Main Authors: Dhaka, Saroj, Shukla, Aarti, Garima, Poonia, Kavita, Kumar, Sudesh
• Format: Article
• Language: English
• Subjects: Density functional theory; Ferrites; Magnetic materials; X-ray diffraction
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2024.115459

This study presents the synthesis of nano-crystalline spinel ferrites AFe2O4 (A = Co2+, Ni+2, Zn+2, and Mg+2), through the sol-gel method, yielding crystallite sizes ranging from 12 to 28 nm. The variation in IR and Raman spectra due to M-O-M bonding supports the variation in lattice parameters. The magnetization measurements revealed that CoFe2O4 has a high saturation magnetization of ∼55 emu/g and coercivity of ∼1350 Oe, while ZnFe2O4 exhibited saturation magnetization value of ∼8 emu/g and coercivity of ∼16 Oe. In addition, the electronic structure calculated using DFT, which corroborated the antiparallel alignment of Fe ions in the tetrahedral and octahedral sites, validating the measured magnetic moments. Notably, the CoFe2O4 ferrite exhibited a higher squareness ratio than other ferrites, signifying its suitability as a magnetic material for audio-video recording. •Single phase cubic spinel nano-crystalline AFe2O4 (A = Co2+, Ni+2, Zn+2, and Mg+2) were successfully synthesized by sol-gel auto-combustion method.•Crystallite size varied in the range 12–28 nm due to cations redistribution between tetrahedral and octahedral sites, validated through the IR and Raman spectra.•Unveiled distinct magnetic properties observed in these nano-crystalline ferrites.•DFT calculation affirmed antiparallel alignment of Fe ions, consistent with experimental magnetic moment.•CoFe2O4 demonstrated an exceptional squareness ratio, suggesting its potential as a robust magnetic material for audio-video recording.