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  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). Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie, 130(21), 6238-6243. doi:10.1002/ange.201800804.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-65D4-E Version Permalink: http://hdl.handle.net/21.11116/0000-0001-65E1-F
Genre: Journal Article

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 Creators:
Rasim, Karsten1, Author              
Ramlau, Reiner1, Author              
Leithe-Jasper, Andreas2, Author              
Mori, Takao3, Author
Burkhardt, Ulrich4, Author              
Borrmann, Horst5, Author              
Schnelle, Walter6, Author              
Carbogno, Christian3, Author
Scheffler, Matthias3, Author
Grin, Yuri7, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              
3External Organizations, ou_persistent22              
4Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863422              
5Horst Borrmann, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863410              
6Walter Schnelle, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863441              
7Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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Free keywords: Borcarbid, Elektronenstruktur, Lokale atomare Anordnung, Moleküldynamik, Transmissionselektronenmikroskopie
 Abstract: 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: 2018-03-252018-03-25
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Degree: -

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Title: Angewandte Chemie
  Abbreviation : Angew. Chem.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 130 (21) Sequence Number: - Start / End Page: 6238 - 6243 Identifier: ISSN: 0044-8249
CoNE: /journals/resource/954926979058_1