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  Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking

Bhattacharya, A., Carbogno, C., Böhme, B., Baitinger, M., Grin, Y., & Scheffler, M. (2017). Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters, 118(23): 236401, pp. 1-5. doi:10.1103/PhysRevLett.118.236401.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-7919-8 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-31B9-F
Genre: Journal Article

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 Creators:
Bhattacharya, Amrita1, Author
Carbogno, Christian1, Author
Böhme, Bodo2, Author              
Baitinger, Michael3, Author              
Grin, Yuri4, Author              
Scheffler, Matthias1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Bodo Böhme, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863408              
3Michael Baitinger, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863416              
4Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied using densityfunctional theory as a function of filling the cages with K and Ba atoms. Our analysis reveals the relevance of structural disorder, geometric relaxation, and electronic saturation as well as vibrational and configurational entropy. In the Si clathrates, we find that vacancies are unstable, but very differently, in Ge clathrates, up to three vacancies per unit cell can be stabilized. This contrasting behavior is largely driven by the different energy gain on populating the electronic vacancy states, which originates from the different degree of localization of the valence orbitals of Si and Ge. This also actuates a qualitatively different atomic relaxation of the framework.

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Language(s): eng - English
 Dates: 2017-06-092017-06-09
 Publication Status: Published in print
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 118 (23) Sequence Number: 236401 Start / End Page: 1 - 5 Identifier: ISSN: 0031-9007
CoNE: /journals/resource/954925433406_1