Unexpected synergy between magnetic iron chains and stacked B6 rings in Nb6Fe(1-x)Ir(6+x)B8.
Unexpected synergy between magnetic iron chains and stacked B6 rings in Nb6Fe(1-x)Ir(6+x)B8.
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DOI：
10.1002/anie.201406397
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发表时间：
2014-11
影响因子：
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通讯作者：
Mohammed Mbarki;Rachid St Touzani;B. Fokwa
中科院分区：
文献类型：
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作者：
Mohammed Mbarki;Rachid St Touzani;B. Fokwa
实验和密度泛函理论的协同结合导致了第一种铁磁材料Nb6Fe(1-x)Ir(6+x)B8的发现，其晶体结构中含有嵌入堆叠B6环中的铁链。铁链中发现的强铁磁 Fe-Fe 相互作用会导致 B6 环中的 B-B 相互作用意外增强。除了这些强的 B-B 相互作用之外，强的层间金属-硼键（Ir-B 和 Nb-B）确保了该相的整体结构稳定性，而磁性 Fe-Fe 相互作用主要是观察到低于 T(C)=350 K 的铁磁有序化的原因。
The synergistic combination of experiment and density functional theory has led to the discovery of the first ferromagnetic material, Nb6Fe(1-x)Ir(6+x)B8, containing in its crystal structure iron chains embedded in stacked B6 rings. The strong ferromagnetic Fe-Fe interactions found in the iron chains induce an unexpected strengthening of the B-B interactions in the B6 rings. Beside these strong B-B interactions, strong interlayer metal-boron bonds (Ir-B and Nb-B) ensure the overall structural stability of this phase, while the magnetic Fe-Fe interactions are mainly responsible for the observed ferromagnetic ordering below T(C)=350 K.