| Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N |
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| 作者姓名： | 罗晓光 柳忠元 郭晓菊 何巨龙 于栋利 田永君 孙建 王慧田 |
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| 作者单位： | [1]State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 [2]National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 50225207, 10325417, 50372055, 50472051 and 50532020, and the National Basic Research Programme of China under Grant No 2005CB724400. |
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| 摘 要： |
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| 关 键 词： | 六角形BC2N 晶格参数 电子带结构 态密度 |
| 收稿时间： | 2006-03-29 |
| 修稿时间： | 2006-03-29 |
Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N |
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| LUO Xiao-Guang,LIU Zhong-Yuan,GUO Xiao-Ju,HE Ju-Long,YU Dong-Li,TIAN Yong-Jun,SUN Jian,WANG Hui-Tian.Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N[J].Chinese Physics Letters,2006,23(8):2175-2178. |
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| Authors: | LUO Xiao-Guang LIU Zhong-Yuan GUO Xiao-Ju HE Ju-Long YU Dong-Li TIAN Yong-Jun SUN Jian WANG Hui-Tian |
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| Affiliation: | 1 State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004;2. National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 |
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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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