Three-dimensional three-connected tetragonal BN: Ab initio calculations
文献类型：期刊论文
| 作者 | Niu, CY ; Wang, JT |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2014 |
| 卷号 | 378期号:30-31页码:2303 |
| 关键词 | New BN phase Dynamically stable Mechanical and electronic Ab initio calculations |
| ISSN号 | 0375-9601 |
| 通讯作者 | Wang, JT (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We identify by ab initio calculations of a three-dimensional three-connected chiral framework structure of BN (named cT8-BN) in I-42d (D-2d(12)) symmetry, which has a body-centered tetragonal unit cell comprising 4-fold helical chains with complementary chirality. Our calculations show that the cT8-BN is a high ductile material with a small density of 2.43 g/cm(3). The phonon and electronic band structures reveal that it is dynamic stable and shows as a transparent insulator with a large indirect band gap of 5.38 eV. These results broaden our understanding of the BN compounds. (c) 2014 Elsevier B.V. All rights reserved. |
| 资助信息 | National Natural Science Foundation of China [11274356]; Ministry of Environmental Protection of China [200909086, 201109037] |
| 语种 | 英语 |
| 公开日期 | 2015-04-14 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/59605]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Niu, CY,Wang, JT. Three-dimensional three-connected tetragonal BN: Ab initio calculations[J]. PHYSICS LETTERS A,2014,378(30-31):2303. |
| APA | Niu, CY,&Wang, JT.(2014).Three-dimensional three-connected tetragonal BN: Ab initio calculations.PHYSICS LETTERS A,378(30-31),2303. |
| MLA | Niu, CY,et al."Three-dimensional three-connected tetragonal BN: Ab initio calculations".PHYSICS LETTERS A 378.30-31(2014):2303. |
入库方式： OAI收割
来源：物理研究所
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