Investigating the Characteristics of Fe3-xZnxO4 Nanoparticles: An Experimental and Theoretical Approach

• A combined experimental and computational approach: This work brings together hydrothermal synthesis and advanced first-principles simulations to explore the behavior of Fe 3 O 4 nanoparticles from both practical and theoretical perspectives. • An efficient and scalable synthesis method: By using the hydrothermal route, the study ensures not only cost-effectiveness and scalability but also precise control over the nanoparticles’ composition and structure. • Accurate modeling of electronic behavior: The use of Density Functional Theory with Hubbard U correction (DFT+ U ) allows for a more realistic description of the strong electron correlations typical of transition metal oxides. • Comprehensive property analysis: The research examines the structural, electronic, and magnetic characteristics of the nanoparticles in a unified framework, bridging experimental findings with theoretical insights. • Insight into atomic-scale mechanisms: The theoretical investigation sheds light on how cation substitution occurs at the atomic level within the spinel ferrite structure. • Toward smarter material design: Ultimately, this integrated strategy paves the way for the rational design of advanced magnetic nanomaterials with customized functionalities. This study investigates the structural, electronic, and magnetic properties of Fe 3- x Zn x O 4 nanoparticles to understand the effects of Zn doping. The nanoparticles were synthesized using the hydrothermal method, and their properties were analyzed through X-ray diffraction (XRD), Density Of States (DOS) calculations, and magnetic measurements, supported by first-principles simulations. The results revealed a cubic spinel structure, with the lattice parameter expanding as Zn 2+ substitution increased due to its larger ionic radius. Electronic properties indicated semiconducting behavior, with band gaps of 1.02 eV for Fe 3 O 4 (x = 0) and 1.85 eV for ZnFe 2 O 4 (x = 1). Magnetization initially increased with Zn doping up to x = 0.2 but decreased at higher concentrations due to cation migration within the lattice. Fe 3 O 4 exhibited a net magnetic moment of 4µ B , while ZnFe 2 O 4 showed antiferromagnetic ordering with zero net magnetic moment, consistent with theoretical predictions. The study concludes that Zn doping significantly influences the structural, electronic, and magnetic properties of Fe 3- x Zn x O 4 nanoparticles, providing a comprehensive understanding of their functional characteristics. This study highlights the innovative integration of experimental and theoretical methods to investigate the impact of Zn substitution on Fe 3 O 4 nanoparticles, representing a novel contribution to the field.