| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds |
| LUO Xiao-Guang1, HE Ju-Long2 |
1Department of Electronics, College of Information Technical Science, Nankai University, Tianjin 300071
2State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
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| Cite this article: |
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LUO Xiao-Guang, HE Ju-Long 2012 Chin. Phys. Lett. 29 036104 |
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Abstract We perform first-principles calculations of the structural and electronic properties of hypothetical bc6-BC4N and N-substituted bc6-BC4N, which are derived from a body−center-cubic carbon structure. Our calculations show that the former is a semiconductor with an indirect band gap of 0.91 eV and the latter is metallic. The calculated bond length, bond population, and charge density of N-substituted bc6-BC4N indicate that one C−N bond has been broken after N-substitution, which means that the structure contains a mixed hybridization of sp2-like and sp3-like bonds. At the pressure above 100 GPa, the structure changes to a pure sp3-like hybridization.
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| Keywords:
61.50.Ah
71.15.Mb
81.05.Zx
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Received: 25 June 2011
Published: 11 March 2012
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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81.05.Zx
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(New materials: theory, design, and fabrication)
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