First-principles study of B2CN crystals deduced from the diamond structure
文献类型：期刊论文
| 作者 | J. L. He ; L. C. Guo ; E. Wu ; X. G. Luo ; Y. J. Tian |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2004 |
| 卷号 | 16期号:46页码:8131-8138 |
| 关键词 | cubic boron-nitride high-pressure heterodiamond bc2n crystallization temperature phases |
| ISSN号 | 0953-8984 |
| 中文摘要 | An assumed B2CN crystal system containing seven possible diamond-structured configurations in boron-carbonitride B-C-N compounds has been studied by using an ab initio pseudopotential density functional method. After structural relaxation, the lattice constant, bulk modulus and shear modulus, and electronic band structures as well as the electron density of states are calculated for the derived B2CN structures. A unique type t-B2CN phase deduced from the diamond structure contains only B-N and B-C bonds in a tetragonal cell, and it has the lowest total energy and an electron-deficiency structure with non-vanishing density of states at the Fermi energy. Unlike diamond and c-BN, the t-B2CN phase may show metallicity. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35369]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | J. L. He,L. C. Guo,E. Wu,et al. First-principles study of B2CN crystals deduced from the diamond structure[J]. Journal of Physics-Condensed Matter,2004,16(46):8131-8138. |
| APA | J. L. He,L. C. Guo,E. Wu,X. G. Luo,&Y. J. Tian.(2004).First-principles study of B2CN crystals deduced from the diamond structure.Journal of Physics-Condensed Matter,16(46),8131-8138. |
| MLA | J. L. He,et al."First-principles study of B2CN crystals deduced from the diamond structure".Journal of Physics-Condensed Matter 16.46(2004):8131-8138. |
入库方式： OAI收割
来源：金属研究所
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