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@ARTICLE{Lemal:809738,
      author       = {Lemal, Sébastien and Nguyen, Ngoc and de Boor, Johannes
                      and Ghosez, Philippe and Varignon, Julien and Verstraete,
                      Matthieu J. and Hermann, Raphael and Klobes, Benedikt},
      title        = {{T}hermoelectric properties of the unfilled skutterudite
                      {F}e{S}b $_{3}$ from first principles and {S}eebeck local
                      probes},
      journal      = {Physical review / B},
      volume       = {92},
      number       = {20},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2016-02665},
      pages        = {205204},
      year         = {2015},
      abstract     = {Using a combination of first-principles calculations and
                      experimental transport measurements, we study the electronic
                      and magnetic structure of the unfilled skutterudite FeSb3.
                      We employ the hybrid functional approach for exchange
                      correlation. The ground state is determined to be
                      antiferromagnetic with an atomic magnetic moment of
                      1.6μB/Fe. The Néel temperature TN is estimated at 6 K, in
                      agreement with experiments which found a paramagnetic state
                      down to 10 K. The ground state is semiconducting, with a
                      small electronic gap of 33meV, also consistent with previous
                      experiments on films. Charge carrier concentrations are
                      estimated from Hall resistance measurements. The Seebeck
                      coefficient is measured and mapped using a scanning probe at
                      room temperature that yields an average value of
                      38.6μVK−1, slightly lower than the theoretical result.
                      The theoretical conductivity is analyzed as a function of
                      temperature and concentration of charge carriers.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {144 - Controlling Collective States (POF3-144) / 524 -
                      Controlling Collective States (POF3-524) / 6212 - Quantum
                      Condensed Matter: Magnetism, Superconductivity (POF3-621) /
                      6213 - Materials and Processes for Energy and Transport
                      Technologies (POF3-621) / 6G4 - Jülich Centre for Neutron
                      Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-144 / G:(DE-HGF)POF3-524 /
                      G:(DE-HGF)POF3-6212 / G:(DE-HGF)POF3-6213 /
                      G:(DE-HGF)POF3-6G4},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000364815800003},
      doi          = {10.1103/PhysRevB.92.205204},
      url          = {https://juser.fz-juelich.de/record/809738},
}