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Solid-state synthesis has been used to create ZnFe 2 O 4  materials. The physical phases of ZnFe 2 O 4  were characterized using X-ray diffraction (XRD). Above 800 °C. The particle size of pure ZnFe 2 O 4  is between 20 and 50 nm, and a homogeneous particle distribution were achieved. Materials Studio Software was used to simulate the band structure, density of states (DOS), and optical characteristics of ZnFe 2 O 4  using density functional theory (DFT). The results suggest that using the GGA + U functional to compute the energy band of normal spinel ZnFe 2 O 4  is a good method. The direct band gap of ZnFe 2 O 4  crystal is 1.502 eV. Near the Fermi level, the conduction band of ZnFe 2 O 4  contributes to the 3d orbital of Fe and the 2p orbital of O, whereas the valence band contributes primarily to the 2p orbital of O. In the visible light area, ZnFe 2 O 4  possesses outstanding optical characteristics and significant absorption. It may be utilized as a visible light photocatalytic material, and it also contains magnets, which makes recycling easier.

ZnFe 2 O 4 Magnetic Material: A Comparative DFT and DFT + U Study