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Title: Magnetism in Na-filled Fe-based skutterudites

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.
 [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [2]
  1. Jilin Univ., Changchun (China)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ferromagnetism; magnetic properties and materials