Exchange interactions in Ba3Co2Fe24O41 ferrite

IF 2.5 3区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Magnetism and Magnetic Materials Pub Date : 2025-04-10 DOI:10.1016/j.jmmm.2025.173046

Yanlin Ma , Yong yong Cao , Jie Li , Yida Lei , Yang Xiao , Yingli Liu , Zhiyong Zhong

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Abstract

Super exchange interactions are pivotal to understanding the magnetism of complex ferrites. In this study, the electronic structure, magnetism, and superexchange interactions of Co₂Z (Ba₃Co₂Fe₂₄O₄₁) were calculated using density functional theory (DFT) with the GGA + U method. The results indicate that Co₂Z exhibits semiconductor properties, with Fe³⁺ ions in all sublattices in a high-spin state. The band structure reveals strong hybridization between Fe 3d and O 2p orbitals, which forms the basis for the Fe-O-Fe super exchange interactions. Importantly, the exchange mechanism between all sublattices is antiferromagnetic, though the strength of the exchange interactions varies due to spatial differences among the sublattices, there is a strong exchange interaction between the sites 2a and 4f2*, 2d and 4f1. Moreover, the Curie temperature calculated (545 K) from the exchange integrals is close to the experimental value (600 K).

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Ba3Co2Fe24O41铁氧体中的交换相互作用

超级交换相互作用是理解复杂铁氧体磁性的关键。本研究采用密度泛函理论（DFT）和GGA + U方法计算了Co2Z （Ba3Co2Fe24O41）的电子结构、磁性和超交换相互作用。结果表明，Co2Z具有半导体性质，所有亚晶格中的Fe3+离子均处于高自旋态。带结构显示出Fe- 3d和O- 2p轨道之间的强杂化，这是Fe-O-Fe超交换相互作用的基础。重要的是，所有亚晶格之间的交换机制都是反铁磁性的，尽管交换相互作用的强度因亚晶格之间的空间差异而有所不同，但在2a和4f2*， 2d和4f1位点之间存在强交换相互作用。交换积分计算得到的居里温度（545 K）与实验值（600 K）较为接近。

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

Journal of Magnetism and Magnetic Materials 物理-材料科学：综合

CiteScore

5.30

自引率

11.10%

发文量

1149

审稿时长

59 days

期刊介绍： The Journal of Magnetism and Magnetic Materials provides an important forum for the disclosure and discussion of original contributions covering the whole spectrum of topics, from basic magnetism to the technology and applications of magnetic materials. The journal encourages greater interaction between the basic and applied sub-disciplines of magnetism with comprehensive review articles, in addition to full-length contributions. In addition, other categories of contributions are welcome, including Critical Focused issues, Current Perspectives and Outreach to the General Public. Main Categories: Full-length articles: Technically original research documents that report results of value to the communities that comprise the journal audience. The link between chemical, structural and microstructural properties on the one hand and magnetic properties on the other hand are encouraged. In addition to general topics covering all areas of magnetism and magnetic materials, the full-length articles also include three sub-sections, focusing on Nanomagnetism, Spintronics and Applications. The sub-section on Nanomagnetism contains articles on magnetic nanoparticles, nanowires, thin films, 2D materials and other nanoscale magnetic materials and their applications. The sub-section on Spintronics contains articles on magnetoresistance, magnetoimpedance, magneto-optical phenomena, Micro-Electro-Mechanical Systems (MEMS), and other topics related to spin current control and magneto-transport phenomena. The sub-section on Applications display papers that focus on applications of magnetic materials. The applications need to show a connection to magnetism. Review articles: Review articles organize, clarify, and summarize existing major works in the areas covered by the Journal and provide comprehensive citations to the full spectrum of relevant literature.