• DocumentCode
    2830619
  • Title

    Phonon DOS of filled skutterudite, Ba0.1CoSb3

  • Author

    Kajitani, T. ; Ono, Y. ; Miyazaki, Y. ; Sluiter, M. ; Chen, L. ; Goto, T. ; Kawazoe, Y.

  • Author_Institution
    Dept. of Appl. Phys., Tohoku Univ., Sendai, Japan
  • fYear
    2003
  • fDate
    17-21 Aug. 2003
  • Firstpage
    81
  • Lastpage
    84
  • Abstract
    Phonon DOS of Ba-filled skutterudite, Ba0.1CoSb3, is observed at the energy resolution of 0.1meV(FWHM) by means of cold neutron incoherent scattering technique. 5meV shoulder and three new peaks appear at about 12, 15 and 18meV relative to the unfilled sample. Three peaks are interpreted as Einstein-type local excitation modes of Ba-atoms based on the all-electron first-principle band calculation. But the origin of the 5meV shoulder is not understood from present calculation. Structural relaxation of the filled skutterudite is performed during the calculation. The space symmetry of the relaxed lattice is consistent with the Pm-3-type and the cobalt and antimony positions appreciably shift by the barium introduction.
  • Keywords
    ab initio calculations; band structure; barium compounds; cobalt compounds; crystal structure; electronic density of states; neutron diffraction; space groups; Ba0.1CoSb3; Einstein-type local excitation modes; all-electron first-principle band calculation; cold neutron incoherent scattering technique; filled skutterudite; phonon DOS; structural relaxation; Barium; Cobalt; Electrons; Impurities; Lattices; Neutrons; Optical scattering; Phonons; Powders; Thermal conductivity;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Thermoelectrics, 2003 Twenty-Second International Conference on - ICT
  • Print_ISBN
    0-7803-8301-X
  • Type

    conf

  • DOI
    10.1109/ICT.2003.1287454
  • Filename
    1287454
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=2830619