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  Influence of cage distortions on the electronic structure and optical properties of Ba6Ge25

Zerec, I., Carrillo-Cabrera, W., Voevodin, V., Sichelschmidt, J., Steglich, F., Grin, Y., et al. (2005). Influence of cage distortions on the electronic structure and optical properties of Ba6Ge25. Physical Review B, 72: 045122, pp. 045122-1-045122-7. doi:10.1103/PhysRevB.72.045122.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-2CA1-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0000-3C6F-2
Genre: Journal Article

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 Creators:
Zerec, I.1, Author              
Carrillo-Cabrera, W.2, Author              
Voevodin, V.1, Author              
Sichelschmidt, J.3, Author              
Steglich, F.4, Author              
Grin, Y.5, Author              
Yaresko, A.1, Author              
Kimura, S., Author
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Jörg Sichelschmidt, Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863468              
4Frank Steglich, Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863467              
5Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: Measurements of the optical conductivity on Ba6Ge25 reveal a shift of optical spectral weights towards higher energies, as temperature is lowered below the structural phase transition. This behavior may be understood from the structural modifications revealed from the new structure refinements of x-ray diffraction data from high quality single crystals. Apart from Ba atoms, some Ge cage atoms are also shifted into distant split sites below the phase transition. In this way one covalent bond is broken between the corresponding Ge atoms and they become threefold bonded. Electronic band structure calculations for the low symmetry ordered model show that the bond breaking causes a shifting of three bands from the conduction to the valence region. This leads to a shifting of optical spectral weights towards higher energies, which is in agreement with the experimental data.

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Language(s): eng - English
 Dates: 2005-07-14
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: eDoc: 241712
DOI: 10.1103/PhysRevB.72.045122
 Degree: -

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Title: Physical Review B
  Other : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 72 Sequence Number: 045122 Start / End Page: 045122-1 - 045122-7 Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008