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|June 2, 2015
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First principles calculations reveal magnetism in sodium-filled iron skutterudites. NaFe4Sb12 exhibits a ferromagnetic state near a quantum critical point, while NaFe4P12 shows a weaker instability, suggesting it may be paramagnetic.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Physics

Background:

  • The relationship between superconductivity and magnetism is a key area of research.
  • Spin fluctuations near magnetic quantum critical points are hypothesized to explain Fe-based superconductivity.
  • Sodium-filled iron skutterudites are promising materials for investigating this interplay.

Purpose of the Study:

  • To investigate the magnetic properties of NaFe4Sb12, NaFe4P12, NaFe4As12, and FeSb3 using first-principles calculations.
  • To understand the role of magnetism and quantum criticality in these materials.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • First-principles electronic structure calculations.
  • Analysis of magnetic instabilities and Stoner criterion.

Main Results:

  • NaFe4Sb12 displays a ferromagnetic metallic state driven by a strong Stoner instability, consistent with being near a quantum critical point.
  • NaFe4P12 shows a weaker ferromagnetic instability, suggesting it is closer to the paramagnetic side of a quantum critical point.
  • NaFe4As12 exhibits intermediate magnetic behavior, and calculations for metastable FeSb3 are also presented.

Conclusions:

  • The study elucidates the magnetic behavior of sodium-filled iron skutterudites, linking it to quantum criticality.
  • Findings provide insights into the potential for superconductivity mediated by magnetic fluctuations in these systems.
  • Computational results guide experimental efforts in exploring these materials for novel electronic properties.