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Magnetism in Na-filled Fe-based skutterudites

机译:含钠铁基方钴矿中的磁性

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摘要

The interplay of superconductivity and magnetism is a subject of ongoing interest, stimulated most recently by the discovery of Fe-based superconductivity and the recognition that spin-fluctuations near a magnetic quantum critical point may provide an explanation for the superconductivity and the order parameter. Here we investigate magnetism in the Na filled Fe-based skutterudites using first principles calculations. NaFe4Sb12 is a known ferromagnet near a quantum critical point. We find a ferromagnetic metallic state for this compound driven by a Stoner type instability, consistent with prior work. In accord with prior work, the magnetization is overestimated, as expected for a material near an itinerant ferromagnetic quantum critical point. NaFe4P12 also shows a ferromagnetic instability at the density functional level, but this instability is much weaker than that of NaFe4Sb12, possibly placing it on the paramagnetic side of the quantum critical point. NaFe4As12 shows intermediate behavior. We also present results for skutterudite FeSb3, which is a metastable phase that has been reported in thin film form.
机译:超导性和磁性的相互作用一直是一个持续引起人们关注的话题,最近,基于铁的超导性的发现以及人们认识到在磁性量子临界点附近的自旋涨落可以为超导性和阶数参数提供解释,这激发了人们的兴趣。在这里,我们使用第一性原理计算来研究Na填充的铁基方钴矿中的磁性。 NaFe 4 Sb 12是在量子临界点附近的已知铁磁体。我们发现由斯托纳型不稳定性驱动的该化合物的铁磁金属态与先前的工作一致。与先前的工作一致,磁化被高估了,这是针对在迭代铁磁量子临界点附近的材料所期望的。 NaFe4P12在密度函数水平上也显示出铁磁不稳定性,但是这种不稳定性比NaFe4Sb12弱得多,可能将其置于量子临界点的顺磁一侧。 NaFe4As12显示中间行为。我们还介绍了方钴矿FeSb3的结果,这是一种亚稳定相,已以薄膜形式报道。

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