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Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N |
| LUO Xiao-Guang1;LIU Zhong-Yuan1;GUO Xiao-Ju1;HE Ju-Long1;YU Dong-Li1;TIAN Yong-Jun1;SUN Jian2;WANG Hui-Tian2 |
| 1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
2National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 |
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| Cite this article: |
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LUO Xiao-Guang, LIU Zhong-Yuan, GUO Xiao-Ju et al 2006 Chin. Phys. Lett. 23 2175-2178 |
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Abstract We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.
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| Keywords:
61.50.Ah
71.20.-b
71.15.Mb
81.05.Zx
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Published: 01 August 2006
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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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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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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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