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

IF 4.4 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-04-22 DOI:10.1016/j.rinp.2025.108269

Zahra Mosleh, Shiva Moorchegani, Parviz Kameli

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Abstract

This study investigates the structural, electronic, and magnetic properties of Fe_3-_xZn_xO₄ 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 Zn²⁺ substitution increased due to its larger ionic radius. Electronic properties indicated semiconducting behavior, with band gaps of 1.02 eV for Fe₃O₄ (x = 0) and 1.85 eV for ZnFe₂O₄ (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. Fe₃O₄ exhibited a net magnetic moment of 4µ_B, while ZnFe₂O₄ 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-_xZn_xO₄ 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 Fe₃O₄ nanoparticles, representing a novel contribution to the field.

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研究Fe3-xZnxO4纳米颗粒的特性：实验和理论方法

本研究考察了Fe3-xZnxO4纳米颗粒的结构、电子和磁性能，以了解锌掺杂对其的影响。采用水热法合成了纳米颗粒，并通过x射线衍射（XRD）、态密度（DOS）计算和磁性测量分析了它们的性质，并采用第一性原理模拟支持。结果表明，该材料为立方尖晶石结构，其晶格参数随着Zn2+取代量的增加而扩大。Fe3O4 （x = 0）的带隙为1.02 eV, ZnFe2O4 （x = 1）的带隙为1.85 eV。当掺杂到x = 0.2时，磁化强度开始增加，但在更高浓度下，由于晶格内阳离子迁移，磁化强度下降。Fe3O4的净磁矩为4µB，而ZnFe2O4表现出反铁磁有序，净磁矩为零，与理论预测一致。研究结果表明，掺杂Zn对Fe3-xZnxO4纳米颗粒的结构、电子和磁性能有显著影响，从而对其功能特性有了全面的了解。该研究强调了实验和理论方法的创新结合，以研究锌取代对Fe3O4纳米颗粒的影响，代表了该领域的新贡献。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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