First-Principles Study of Structural, Elastic, Electronic and Optical Properties of Zinc Ferrite Spinel

Abstract

Structural, electronic,elastic and optical properties of ternary spinel oxides ZnFe2O4 have been studied by using first-principles calculation. The results show that all elastic constants are consistent with the mechanical stability criteria for cubic crystals, which indicated that ternary spinel oxides ZnFe2O4 are mechanically stable. The perfect spinel ZFO has the properties of direct bandgap semiconductor, which decreases with the increase of pressure.The DOS and Mulliken overall analysis shows that the Zn-O bonds and Fe-O bonds are covalent, and the Zn-O bond is stronger than the Fe-O bond. The results of the calculation show that the optical properties are in good agreement with the recent experimental results.

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

“…Spinel MFe 2 O 4 (M = Ni, Co, Fe) ferrites and the space group have an FCC structure. There are eight MFe 2 O 4 molecules within the spinel structure of 56 atoms/unit cell [43]. The structure's lowest energy state is computed to evaluate structural parameters and structural stability first, and geometry optimization is computed for the ground state configuration of MFe 2 O 4 (M = Ni, Co, Fe) ferrites at external pressures (0–20 GPa) to examine the structural properties.…”

“…Theoretical calculations for MFe 2 O 4 (M = Ni, Co, Fe) ferrites, were carried out employing first principles approaches implemented in the Cambridge Serial Total Energy Package (CASTEP) code which was based on DFT [43]. Spin‐polarized structural optimization, electronic structure calculations, the total density of states (DOS), and optical properties were investigated using local density approximation (LDA+U).…”

Optoelectronic behavior of some spinel oxides for sustainable engineering

“…Fe 3d orbitals play a major role in shaping the conduction band minimum while both Fe 3d and O 2p orbitals make significant contributions to the valence band maximum. This points to the existence of a covalent bond between Fe and O atoms [31].…”

“…in the real part, the initial optical critical point energy is approximately 0.6eV subsequently plummeting to 1.17eV and for the imaginary first peak appeared around 0.8eV and gradually diminished to zero around 15eV. The static dielectric Constant Standing at 33.5 indicates potential as a dielectric material [31]. The reflectivity of the compound exhibited distinct characteristics when subjected to varying energy levels and pressure in the visible region significant drop in reflectivity reached its minimum of approximately 3eV this decrease Suggests Znfe2O4 absorbs a significant portion of incident light within this range .in the energy range of 10-30 eV the reflectivity displayed higher Intensity peaks across all applied pressures which means more reflective at these higher energies.…”

“…The generalized gradient approximation with revised Perdew Burke ernzerhof functional Combined with the ultrasound pseudopotential method is the most suitable approach within the framework of density functional theory. This gives a Figure 3 The partial density of states data for zinc ferrite oxide vertical dashed line positioned at zero energy level marks the Fermi level [31] direct band gap of 0.93eV. The partial density of states plays a significant role in shaping the atomic orbitals of various electronic energy states the highest occupied energy levels often referred to as valence bands are primarily composed of the Fe 3d states and these are located near the Fermi level [32].…”