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Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2017-11-13 00:00:00 , DOI: 10.1021/acs.inorgchem.7b02318
Xin Zhao 1 , Cai-Zhuang Wang 1 , Minsung Kim 2 , Kai-Ming Ho 1
Affiliation  

Fe-cluster-based crystal structures are predicted for chalcogenides Fe3X4 (X = S, Se, Te) using an adaptive genetic algorithm. Topologically different from the well-studied layered structures of iron chalcogenides, the newly predicted structures consist of Fe clusters that are either separated by the chalcogen atoms or connected via sharing of the vertex Fe atoms. Using first-principles calculations, we demonstrate that these structures have competitive or even lower formation energies than the experimentally synthesized Fe3X4 compounds and exhibit interesting magnetic and electronic properties. In particular, we show that Fe3Te4 can be a good candidate as a rare-earth-free permanent magnet and Fe3S4 can be a magnetic nodal-line topological material.

中文翻译:

硫族化物的铁簇化合物:无稀土永磁体和磁节点线拓扑材料的候选

使用自适应遗传算法预测硫族元素Fe 3 X 4(X = S,Se,Te)的基于铁簇的晶体结构。新发现的结构与铁硫属元素化物的层状结构在拓扑学上有所不同,新预测的结构由被硫属元素原子隔开或通过共享顶点Fe原子连接的Fe簇组成。使用第一性原理计算,我们证明了这些结构比实验合成的Fe 3 X 4化合物具有竞争性甚至更低的形成能,并且展现出令人感兴趣的磁性和电子性质。特别是,我们表明Fe 3 Te 4Fe 3 S 4可以用作不含稀土的永磁体,并且可以作为磁性节点线拓扑材料。
更新日期:2017-11-13
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