Crystal and electronic structures of superhard B2CN: An ab initio study
文献类型：期刊论文
| 作者 | Li Q ; Zhou D ; Wang H ; Chen WJ ; Wu BJ ; Wu ZJ ; Zheng WT |
| 刊名 | solid state communications
 |
| 出版日期 | 2012 |
| 卷号 | 152期号:2页码:71-75 |
| 关键词 | AUGMENTED-WAVE METHOD HIGH-PRESSURE CUBIC BC2N DIAMOND SUPERCONDUCTORS SEMICONDUCTORS TEMPERATURE PHASES |
| ISSN号 | 0038-1098 |
| 通讯作者 | wang h |
| 中文摘要 | with the increasing demand for specific applications in high pressure and electronic devices, the search for superhard superconducting materials remains a topic of great interest. using particle swarm optimization algorithm, we report five competitive structures with clear tetrahedrally sp(3) hybridization, among which two metallic orthorhombic structures (pmm2 and pmma) with the maximal stable bonds (c-c + b-n) are energetically more favorable than earlier proposed structures. further first principles calculations suggest that the predicted five structures possess simultaneously superhard and superconducting properties. the five structures are with the similar calculated hardness (56-58 gpa), but show distinct difference in superconducting critical temperature, ranging from 2 to 53 k (with the coulomb parameter mu* of 0.13). (c) 2011 elsevier ltd. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000300077500006 |
| 公开日期 | 2013-10-31 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48959]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li Q,Zhou D,Wang H,et al. Crystal and electronic structures of superhard B2CN: An ab initio study[J]. solid state communications,2012,152(2):71-75. |
| APA | Li Q.,Zhou D.,Wang H.,Chen WJ.,Wu BJ.,...&Zheng WT.(2012).Crystal and electronic structures of superhard B2CN: An ab initio study.solid state communications,152(2),71-75. |
| MLA | Li Q,et al."Crystal and electronic structures of superhard B2CN: An ab initio study".solid state communications 152.2(2012):71-75. |
入库方式： OAI收割
来源：长春应用化学研究所
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