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  New facets of the known material ‐ local atomic arrangements and band structure of boron carbide

Rasim, K., Ramlau, R., Leithe-Jasper, A., Mori, T., Burkhardt, U., Borrmann, H., et al. (2018). New facets of the known material ‐ local atomic arrangements and band structure of boron carbide. Angewandte Chemie International Edition. doi:10.1002/anie.201800804.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-23AB-7 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-23C2-C
Genre: Journal Article

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Rasim_et_al-2018-Angewandte_Chemie_International_Edition.pdf (Any fulltext), 2MB
 
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2018
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Wiley-VCH
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 Creators:
Rasim, Karsten1, 2, Author              
Ramlau, Reiner2, Author
Leithe-Jasper, Andreas2, Author
Mori, Takao3, Author
Burkhardt, Ulrich2, Author
Borrmann, Horst2, Author
Schnelle, Walter2, Author
Carbogno, Christian1, Author              
Scheffler, Matthias1, Author              
Grin, Yuri2, Author
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, escidoc:634547              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863405              
3National Institute for Materials Science (NIMS), WPI International Center for Materials Nanoarchitectonics (WPI-MANA), Namiki 1-1, Tsukuba 305-0044, Japan, escidoc:persistent22              

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 Abstract: Boron carbide, the simple chemical combination of boron and carbon, is one of the best‐known binary ceramic materials. Despite that, a coherent description of its crystal structure and physical properties resembles one of the most challenging problems in materials science. By combining ab‐initio computational studies, precise crystal structure determination from diffraction experiments and state of the art high‐resolution transmission‐electron microscopy imaging, this concerted investigation reveals hitherto unknown local structure modifications together with the known structural alterations. The mixture of different local atomic arrangements within the real crystal structure reduces the electron deficiency of the pristine structure CBC+B12, answering the question about electron precise character of boron carbide and introducing new electronic states within the band gap which allow a better understanding of physical properties.

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Language(s): eng - English
 Dates: 2018-03-202018-01-242018-03-252018-03-25
 Publication Status: Published online
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/anie.201800804
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Title: Angewandte Chemie International Edition
  Other : Angew. Chem. Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: 6 Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: 1433-7851
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/1433-7851