Magnetism in Na-filled Fe-based skutterudites

Xing, Guangzong; Fan, Xiaofeng; Zheng, Weitao; Ma, Yanming; Shi, Hongliang; Singh, David J.

doi:10.1038/srep10782

Magnetism in Na-filled Fe-based skutterudites

Journal Article · Mon Jun 01 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep10782· OSTI ID:1185704

Xing, Guangzong ^[1]; Fan, Xiaofeng ^[1]; Zheng, Weitao ^[1]; Ma, Yanming ^[1]; Shi, Hongliang ^[2]; Singh, David J. ^[2]

Jilin Univ., Changchun (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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. 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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185704

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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