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

Rasim, Karsten; Ramlau, Reiner; Leithe-Jasper, Andreas; Mori, Takao; Burkhardt, Ulrich; Borrmann, Horst; Schnelle, Walter; Carbogno, Christian; Scheffler, Matthias; Grin, Yuri

doi:10.1002/ange.201800804

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

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Rasim, Karsten
Theory, Fritz Haber Institute, Max Planck Society;
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Ramlau, Reiner
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Leithe-Jasper, Andreas
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Burkhardt, Ulrich
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Borrmann, Horst
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Schnelle, Walter
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Carbogno, Christian
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler, Matthias
Theory, Fritz Haber Institute, Max Planck Society;

Grin, Yuri
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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. doi:10.1002/ange.201800804.

Cite as: https://hdl.handle.net/21.11116/0000-0001-23DE-E

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.