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arXiv · 2303.09226

Magnetic Electrides: High-Throughput Material Screening, Intriguing Properties, and Applications

Xiaoming Zhang·Weizhen Meng·Ying Liu·Xuefang Dai·Guodong Liu·Liangzhi Kou
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Abstract

Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been discovered in recent years, magnetic electrides have received limited attention, with few investigations into their fundamental physics and practical applications. In this work, 51 magnetic electrides (12 antiferromagnetic, 13 ferromagnetic, and 26 interstitial-magnetic) were identified using high-throughput computational screening methods and the latest Material Project database. Based on their compositions, these magnetic electrides can be classified as magnetic semiconductors, metals, or half-metals, each with unique topological states and excellent catalytic performance for N2 fixation due to their low work functions and excess electrons. The novel properties of magnetic electrides suggest potential applications in spintronics, topological electronics, electron emission, and as high-performance catalysts. This work marks the beginning of a new era in the identification, investigation, and practical applications of magnetic electrides.

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Xiaoming Zhang, Weizhen Meng, Ying Liu, Xuefang Dai, Guodong Liu, Liangzhi Kou. 2023-03-16. Magnetic Electrides: High-Throughput Material Screening, Intriguing Properties, and Applications. https://doi.org/10.1021/jacs.3c00284

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