| First-Principles Study of Structural and Electronic Properties of Layered B2CN Crystals |
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| 作者姓名： | 吴庆华 胡前库 罗晓光 于栋利 李东春 何巨龙 |
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| 作者单位： | State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant Nos 50225207, 50472051, 50672081 and 50532020~ and the National Basic Research Programme of China under Grant No 2005CB724400. |
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| 摘 要： | Based on the hexagonal BN structure, six possible layered B~ CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2 CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2 CN-V shows metallicity, which mainly comes from -B1-C-B1-C- chains.
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| 关 键 词： | B2CN 晶体 电子结构 物理学 |
| 修稿时间： | 2006-06-19 |
First-Principles Study of Structural and Electronic Properties of Layered B2CN Crystals |
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| WU Qing-Hua,HU Qian-Ku,LUO Xiao-Guang,YU Dong-Li,LI Dong-Chun,HE Ju-Long.First-Principles Study of Structural and Electronic Properties of Layered B2CN Crystals[J].Chinese Physics Letters,2007,24(1):180-183. |
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| Authors: | WU Qing-Hua HU Qian-Ku LUO Xiao-Guang YU Dong-Li LI Dong-Chun HE Ju-Long |
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| Affiliation: | State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 |
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| Abstract: | Based on the hexagonal BN structure, six possible layered B~ CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2 CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2 CN-V shows metallicity, which mainly comes from -B1-C-B1-C- chains. |
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| Keywords: | 71 15 Mb 81 05 Zx 71 20 -b |
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