| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Prediction of a Low-Dense BC2N Phase |
| SHAO Xi**
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School of Physics, Nankai University, Tianjin 300071 National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093
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| Cite this article: |
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SHAO Xi 2011 Chin. Phys. Lett. 28 057101 |
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Abstract We predict a low-dense phase of ternary boron-carbon-nitrogen compound with a cubic symmetry, named as ld−BC2N. Crystal and electronic structures are studied by the ab initio pseudopotential density functional method. Lattice constant, electronic band structure and density of state as well as the phonon spectrum of ld−BC2N are calculated. Our results show that ld−BC2N is an indirect gap semiconductor with a band gap of 3.6 eV, a theoretical Vickers hardness of 67.5 GPa and the bulk modulus of 280 GPa suggest that ld−BC2N is a superhard material which has low elastic moduli and high hardness compared with cubic BN.
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| Keywords:
71.15.Mb
81.05.Zx
62.20.-x
71.20.-b
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Received: 20 February 2011
Published: 26 April 2011
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| PACS: |
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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62.20.-x
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(Mechanical properties of solids)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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