State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology, Tianjin 300130, China.
School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China.
J Am Chem Soc. 2023 Mar 8;145(9):5523-5535. doi: 10.1021/jacs.3c00284. Epub 2023 Feb 23.
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 Materials 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 N 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.
电子化物是一类独特的富含电子材料，其中多余的电子被局域在间隙晶格位置上作为阴离子，从而产生一系列独特的性质和应用。尽管近年来已经发现了数百种电子化物，但磁性电子化物受到的关注有限，对其基础物理和实际应用的研究很少。在这项工作中，使用高通量计算筛选方法和最新的 Materials Project 数据库，确定了 51 种磁性电子化物（12 种反铁磁、13 种铁磁和 26 种间隙磁）。根据它们的组成，这些磁性电子化物可以分为磁性半导体、金属或半金属，它们各自具有独特的拓扑状态和优异的 N2 固定催化性能，这是由于它们的低功函数和多余电子。磁性电子化物的新颖性质表明它们在自旋电子学、拓扑电子学、电子发射以及作为高性能催化剂方面具有潜在的应用前景。这项工作标志着磁性电子化物的鉴定、研究和实际应用新时代的开始。
