Structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) spinel ferrites: A density functional theory study

Abstract The structural, electronic, magnetic, and optical properties of MFe 2 O 4 (M = Ni, Fe, Co) ferrites were investigated by employing Cambridge Serial Total Energy Package code using density functional theory. LDA+U was used to investigate the structural, electronic, magnetic, and optical properties of MFe 2 O 4 (M = Ni, Fe, Co) ferrites at different pressures 0, 5, 10, 15, and 20 GPa. The simulated X‐ray diffraction (XRD) pattern of MFe 2 O 4 (M = Ni, Fe, Co) ferrites was investigated and the computed lattice parameters decreased 8.62–8.32, 8.68–8.35, and 8.567–8.267 Å at 0–20 GPa, respectively. XRD revealed that the unit cell's volumes (640.50–575.93, 653.97–582.182, 627.22–563.550), X‐ray densities (4.86–5.40, 4.70–5.28, 3.97–4.43), and interatomic distance (2.6099–2.5180, 2.6221–2.4260, 2.5831–2.4928) of MFe 2 O 4 (M = Ni, Fe, Co) ferrites were also decreased with the increasing pressure 0–20 GPa, respectively. The LDA+U calculations predicted that the NiFe 2 O 4 , Fe 3 O 4 , and CoFe 2 O 4 ferrite followed the properties of a semiconductor exhibiting a direct band gap of 1.2, 1.13, and 0.710 eV at 0 GPa which were decreased to 0.846, 0.710, and 0.461 eV at 20 GPa, respectively. The computed density of states revealed that MFe 2 O 4 (M = Ni, Fe, Co) ferrites exhibited good spin polarization behavior, and Ni–O, Fe–O, and Co–O bonds were covalent. The Mullikens investigated the ted decrease in bong length of MFe 2 O 4 (M = Ni, Fe, Co) ferrites versus 0–20 GPa as well as according to Hirschfeld analysis the magnetic moment (3.348–3.335, 4.12–4.10, 3.737–3.735) and saturation magnetization (79.06–78.7, 99.33–98.9, 88.93–88.352) of MFe 2 O 4 (M = Ni, Fe, Co) ferrites were decreased with increased pressure 0–20 GPa, respectively. The reflectivity and absorption specialize in visible and ultraviolet regions showing their stability for optoelectronics, photocatalysis, and solar cell applications.