ZnFe₂O₄ Magnetic Material: A Comparative DFT and DFT + U Study

Abstract

Solid-state synthesis has been used to create ZnFe₂O₄ materials. The physical phases of ZnFe₂O₄ were characterized using X-ray diffraction (XRD). Above 800 °C. The particle size of pure ZnFe₂O₄ 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 ZnFe₂O₄ using density functional theory (DFT). The results suggest that using the GGA + U functional to compute the energy band of normal spinel ZnFe₂O₄ is a good method. The direct band gap of ZnFe₂O₄ crystal is 1.502 eV. Near the Fermi level, the conduction band of ZnFe₂O₄ 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, ZnFe₂O₄ 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.

Keywords:

• ZnFe₂O₄
• electronic structure
• magnetic
• first-principles

Additional information

Funding

Project support by The Education Foundation of Special and Key Laboratory of Guizhou Provincial Higher Education for Green Energy-Saving Materials, China (The contract KH of Guizhou NO.[2015]332).The Science and Technology Foundation of Guizhou Province, China (The contract LH of Guizhou NO.[2014]7384); The introduction of talent research foundation of Guizhou Minzu university, China(NO.2014(12)); Guizhou Minzu University funded scientific research project(GZMUZK[2021]YB03).