Fermi-Level Interstitial Electron Contributions: A Key Mechanism Driving Magnetism in Electrides

IF 7.2 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Chemistry of Materials Pub Date : 2025-03-12 DOI:10.1021/acs.chemmater.5c00158

Jiahao Yu, Kun Li, Hideo Hosono, Junjie Wang

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Abstract

Electrides, a unique class of ionic materials, are distinguished by their exceptional properties, such as low work functions, making them highly versatile for a broad range of applications. Remarkably, some electrides exhibit magnetism, even in the absence of conventional magnetic elements. However, the underlying mechanisms governing their magnetic properties require further investigation, which will enable the development of magnetic electrides that are not primarily limited to modifying materials with magnetic elements. In this study, we demonstrate that the proportion of interstitial electrons contributing to states near the Fermi level is a critical factor in the emergence of magnetism in electrides. Leveraging this insight, we successfully designed and identified a series of magnetic electrides, including Ca₃YNbSi₃ and Sr₂₄P₁₅F, without reliance on known magnetic prototypes. This strategy and the accompanying theoretical framework present a flexible and powerful approach, potentially expanding the frontiers of magnetic electrides research.

Abstract Image

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电铱是一类独特的离子材料，具有低功函数等特殊性能，因此用途非常广泛。值得注意的是，有些电rides 甚至在没有传统磁性元素的情况下也能表现出磁性。然而，制约其磁性能的基本机制还需要进一步研究，这样才能开发出磁性电rides，而不仅仅局限于用磁性元素对材料进行改性。在这项研究中，我们证明了间隙电子在费米级附近状态中所占的比例是电rides 产生磁性的关键因素。利用这一洞察力，我们不依赖已知的磁性原型，成功设计并鉴定了一系列磁性电荷，包括 Ca3YNbSi3 和 Sr24P15F。这种策略和相应的理论框架提供了一种灵活而强大的方法，有可能拓展磁性电rides 研究的前沿。

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来源期刊

Chemistry of Materials 工程技术-材料科学：综合

CiteScore

14.10

自引率

5.80%

发文量

929

审稿时长

1.5 months

期刊介绍： The journal Chemistry of Materials focuses on publishing original research at the intersection of materials science and chemistry. The studies published in the journal involve chemistry as a prominent component and explore topics such as the design, synthesis, characterization, processing, understanding, and application of functional or potentially functional materials. The journal covers various areas of interest, including inorganic and organic solid-state chemistry, nanomaterials, biomaterials, thin films and polymers, and composite/hybrid materials. The journal particularly seeks papers that highlight the creation or development of innovative materials with novel optical, electrical, magnetic, catalytic, or mechanical properties. It is essential that manuscripts on these topics have a primary focus on the chemistry of materials and represent a significant advancement compared to prior research. Before external reviews are sought, submitted manuscripts undergo a review process by a minimum of two editors to ensure their appropriateness for the journal and the presence of sufficient evidence of a significant advance that will be of broad interest to the materials chemistry community.