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@ARTICLE{Diakhate:16638,
      author       = {Diakhate, M. S. and Hermann, R. and Möchel, A. and
                      Sergueev, I. and Sondergaard, M. and Christensen, M. and
                      Verstraete, M. J.},
      title        = {{T}hermodynamic, thermoelectric and magnetic properties of
                      {F}e{S}b2: {A} combined first-principles and experimental
                      study},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {12},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-16638},
      pages        = {125210},
      year         = {2011},
      note         = {The research was funded through the ARC 10/15-03-TheMoTher
                      grant, financed by the French Community of Belgium. We
                      acknowledge ULg-SEGI and the Red Espanola de
                      Supercomputacion (Cesvima) for supercomputer time. We thank
                      H.-C. Wille and D. Bessas for their support during the NIS
                      measurements and J. Persson for providing the Laue
                      diffractions. The European Synchrotron Radiation Facility is
                      acknowledged for provision of synchrotron radiation beam
                      time at the nuclear resonance station ID18 and D22N. R. H.
                      acknowledges support from the Helmholtz-University Young
                      Investigator Group Lattices Dynamics in Emerging Functional
                      Materials.},
      abstract     = {We analyze the thermodynamic, magnetic, and transport
                      properties of the narrow band-gap semiconductor FeSb2 using
                      density functional theory calculations corroborated by
                      nuclear inelastic spectroscopy and ultrasound experiments.
                      The vibrational properties (phonon spectrum, density of
                      states, heat capacity) and elastic constants are computed
                      through response function calculations and are in good
                      agreements with the measurements. The electron-phonon
                      coupling effects are also studied. The estimations of
                      linewidth broadening due to electron-phonon coupling along
                      the high-symmetry directions in the first Brillouin zone are
                      given. The linewidth broadening reaches the largest value
                      for Fe optical modes in the vicinity of the X[0.5,0,0]
                      point. The broadening, when compared to those obtained at
                      the other symmetry points, differs by up to two orders of
                      magnitude. From the Boltzmann theory applied to our
                      electronic band structure, we investigate the electrical
                      transport properties. It is found that a purely electronic
                      structure description is incompatible with the record value
                      of the Seebeck coefficient experimentally observed at T
                      approximate to 12 K. The diamagnetic to paramagnetic
                      crossover at a temperature around 100 K is also described
                      from the calculation of the magnetic susceptibility, and
                      results compare well with experiment.},
      keywords     = {J (WoSType)},
      cin          = {PGI-4 / JCNS-2 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-4-20110106 / I:(DE-Juel1)JCNS-2-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien /
                      Großgeräte für die Forschung mit Photonen, Neutronen und
                      Ionen (PNI)},
      pid          = {G:(DE-Juel1)FUEK412 / G:(DE-Juel1)FUEK415},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000295371900010},
      doi          = {10.1103/PhysRevB.84.125210},
      url          = {https://juser.fz-juelich.de/record/16638},
}