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Barium dynamics in noble-metal clathrates

机译：贵金属包合物中钡的动力学

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摘要

Type I clathrates with noble transition metal Ba_8TM_6Ge_(40) (TM=Cu, Ag, and Au) have been investigated by inelastic neutron scattering, single crystal and synchrotron powder x-ray diffraction and DFT calculations to probe the structure and dynamics on the atomic scale. The DFT calculation assists in the assignment of the measured low energy phonon modes, and fair agreement is obtained between experiment and theory for the phonon density of states. The Cu compound shows good agreement, whereas the Ag and Au compounds show some discrepancies. Overall, the data show that the guest atom dynamics are similar in all samples. Physical property characterization was carried out on pellets pressed by spark plasma sintering. The transport properties show large differences with Ba_8TM_6Ge_(40) being an n-type semiconductor, whereas Ba_8TM_6Ge_(40) and Ba_8TM_6Ge_(40) are p-type semiconducting and metallic, respectively. The thermal conductivity was found to depend strongly on the charge carrier type. Thus, Ba_8TM_6Ge_(40) has a crystal-like thermal conductivity while Ba_8TM_6Ge_(40) and Ba_8TM_6Ge_(40) both have glasslike thermal conductivity. The samples exhibit thermoelectric figures of merit of about 0.06 at 400 K.
机译：已经通过非弹性中子散射，单晶和同步加速器粉末X射线衍射以及DFT计算研究了具有贵金属过渡金属Ba_8TM_6Ge_（40）（TM = Cu，Ag和Au）的I型笼形物，以探测原子的结构和动力学规模。 DFT计算有助于分配测得的低能声子模式，并且实验与理论之间的声子密度态可以得到合理的一致。铜化合物显示出良好的一致性，而银和金化合物显示出一些差异。总体而言，数据表明，所有样品中的客体原子动力学都相似。对通过火花等离子体烧结压制的粒料进行物理性质表征。 Ba_8TM_6Ge_（40）是n型半导体时，传输性质显示出很大的差异，而Ba_8TM_6Ge_（40）和Ba_8TM_6Ge_（40）分别是p型半导体和金属。发现热导率在很大程度上取决于电荷载流子类型。因此，Ba_8TM_6Ge_（40）具有晶体状的导热性，而Ba_8TM_6Ge_（40）和Ba_8TM_6Ge_（40）均具有玻璃状的导热性。样品在400 K下表现出约0.06的热电品质因数。

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  • 来源
    《Physical review》 |2010年第18期|p.184303.1-184303.9|共9页
  • 作者

    S. Johnsen; M. Christensen; B. Thomsen; G. K. H. Madsen; B. B. Iversen;

  • 作者单位

    Department of Chemistry, University of Aarhus, DK-8000 Aarhus, Denmark and Interdisciplinary Nano Science Center, DK-8000 Aarhus, Denmark;

    Department of Chemistry, University of Aarhus, DK-8000 Aarhus, Denmark and Interdisciplinary Nano Science Center, DK-8000 Aarhus, Denmark;

    Department of Chemistry, University of Aarhus, DK-8000 Aarhus, Denmark and Interdisciplinary Nano Science Center, DK-8000 Aarhus, Denmark;

    Department of Chemistry, University of Aarhus, DK-8000 Aarhus, Denmark and Interdisciplinary Nano Science Center, DK-8000 Aarhus, Denmark;

    Department of Chemistry, University of Aarhus, DK-8000 Aarhus, Denmark and Interdisciplinary Nano Science Center, DK-8000 Aarhus, Denmark;

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  • 正文语种 eng
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  • 关键词

    neutron inelastic scattering; thermoelectric and thermomagnetic effects; molecular sieves; zeolites; clathrates; and other complex solids;

    机译：中子非弹性散射;热电和热磁效应;分子筛沸石包容和其他复杂的固体;

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