Structural properties and vibrational modes of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>34</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>46</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>clathr

Kahn, Daniel; Lu, Jianping

doi:10.1103/physrevb.56.13898

Cited by 62 publications

(32 citation statements)

References 12 publications

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“…Table 3 shows the frequency position and line width information obtained from Lorentzian curve fitting. To correlate the frequency position with the possible vibrational modes, the experimental frequency modes were compared with those theoretically calculated by various authors [22][23][24]. The comparison has shown that the frequency positions are not in agreement and the reason for this may be due to the fact that the theoretical frequencies were from empty Si 46 clathrate, whereas the experimental results are from Ba containing Si 46 clathrate.…”

Section: Electrical Propertiesmentioning

confidence: 99%

Structure and Raman scattering study on Ba8GaxSi46−x (x=10 and 16) type I clathrates

Nataraj

Nagao

2004

Journal of Solid State Chemistry

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Section: Electrical Propertiesmentioning

confidence: 99%

Structure and Raman scattering study on Ba8GaxSi46−x (x=10 and 16) type I clathrates

Nataraj

Nagao

2004

Journal of Solid State Chemistry

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“…The pure type-II materials are denoted as X 136 (X = Si, Ge, or Sn). The vibrational modes of the Type II "empty" framework clathrates Si 136 [29,34,35], Ge 136 [26] and Sn 136 [25] have been theoretically investigated due to their interest for thermoelectric and superconducting applications. Raman scattering spectra of Na x Si 136 have also been reported [36].…”

Section: Introductionmentioning

confidence: 99%

Rattling guest atoms in Si, Ge, and Sn‐based type‐II clathrate materials

Myles

Dong

Sankey

2003

Physica Status Solidi (b)

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We have studied the vibrational properties of some of the compounds based on the Type II silicon, germanium, and tin-based clathrate materials using LDA electronic structure methods. The lattices in these framework materials have open cages which can contain weakly bound guest impurities, and these guests produce local ("rattling") vibrational modes. Such modes may scatter the extended, heat carrying acoustic vibrational modes of the framework, potentially reducing the thermal conductivity. We present results for the vibrational spectra of the Type II clathrate compounds Na 16 Cs 8 Si 136 , Na 16 Cs 8 Ge 136 , and Cs 24 Sn 136 . We discuss trends in the vibrational spectra of the framework host material and of the localized, rattling frequencies of the guest modes as the host changes from Si to Ge to Sn.

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“…The structural, electronic and vibrational properties of Si clathrates are investigated at various theoretical levels ranging from ab initio 2,9,11,12 to tight-binding 3,13 and empirical potential 14 . The most interesting result from those calculations is that the band gap is about 0.7 eV higher than that of diamond phase.…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of germanium clathratesGe46andK8
Zhao
¹
,
Buldum
²
,
Lu
³

et al. 1999
Phys. Rev. B
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3
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1
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The structural and electronic properties of germanium clathrates Ge46 and K8Ge46 are studied by first principles calculations within the local density approximation. The equilibrium structures are obtained by ab initio pseudopotential calculation combined with dynamic minimizations. The clathrate structure is found as a low energy phase for germanium. The electronic band structures for Ge46 clathrates are calculated and the band gap is found to be considerably larger than that of the diamond phase. Due to the effect of pentagonal rings, strong similarity in electronic properties between clathrate and Ge24 fullerene structure are found. The effect of doping clathrate cages with metal atoms are examined. The K8Ge46 clathrate is found to be metallic with the conduction bands only slightly modified by K dopants. 71.20.Tx, 61.48.+c

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Structural properties and vibrational modes ofSi34andSi46clathr

Cited by 62 publications

References 12 publications

Structure and Raman scattering study on Ba8GaxSi46−x (x=10 and 16) type I clathrates

Structure and Raman scattering study on Ba8GaxSi46−x (x=10 and 16) type I clathrates

Rattling guest atoms in Si, Ge, and Sn‐based type‐II clathrate materials

Structural and electronic properties of germanium clathratesGe46andK8
Zhao
¹
,
Buldum
²
,
Lu
³

et al. 1999
Phys. Rev. B
Self Cite
21
3
9
1
View full text Add to dashboard Cite

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Structural properties and vibrational modes ofSi34andSi46clathr

Cited by 62 publications

References 12 publications

Structure and Raman scattering study on Ba8GaxSi46−x (x=10 and 16) type I clathrates

Structure and Raman scattering study on Ba8GaxSi46−x (x=10 and 16) type I clathrates

Rattling guest atoms in Si, Ge, and Sn‐based type‐II clathrate materials

Structural and electronic properties of germanium clathratesGe46andK8Zhao1, Buldum2, Lu3 et al. 1999Phys. Rev. BSelf Cite21391View full textAdd to dashboardCite

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Structural and electronic properties of germanium clathratesGe46andK8
Zhao
¹
,
Buldum
²
,
Lu
³

et al. 1999
Phys. Rev. B
Self Cite
21
3
9
1
View full text Add to dashboard Cite