Ab initio study on structural, electronic properties, and hardness of re-doped W2B5
文献类型：期刊论文
| 作者 | Feng, ShiQuan1; Li, XiaoDong2; Su, Lei1,3; Li, HaiNing1; Yang, Hongyan4; Cheng, Xinlu5 |
| 刊名 | SOLID STATE COMMUNICATIONS
 |
| 出版日期 | 2016-11-01 |
| 卷号 | 245页码:60-64 |
| 关键词 | First principle calculations Re-doped W2B5 Hardness Electronic properties |
| 英文摘要 | Using first principle calculations method, we calculated the structural stability, electronic properties and hardness for three Re-doped hexagonal W2B5 compounds. The electronic properties were carried out to discuss the effect of doped Re on the conductivity, chemical bonding components and orbital hybridization of W2B5. What is more, the hardness of these three doped crystals was calculated by a semiempirical method considering the role of metallic components. A Re-doped W2B5 compound with a greater hardness value than that of pure W2B5 was obtained. And the effect of doping on the hardness of hexagonal W2B5 was discussed. (C) 2016 Elsevier Ltd. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/35291]  |
| 专题 | 化学研究所_光化学实验室 |
| 作者单位 | 1.Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China 2.Henan Univ Technol, Coll Sci, Zhengzhou 450002, Peoples R China 3.Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing 100080, Peoples R China 4.Henan Univ Technol, Instrumental Anal Ctr, Zhengzhou 450002, Peoples R China 5.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China |
| 推荐引用方式 GB/T 7714 | Feng, ShiQuan,Li, XiaoDong,Su, Lei,et al. Ab initio study on structural, electronic properties, and hardness of re-doped W2B5[J]. SOLID STATE COMMUNICATIONS,2016,245:60-64. |
| APA | Feng, ShiQuan,Li, XiaoDong,Su, Lei,Li, HaiNing,Yang, Hongyan,&Cheng, Xinlu.(2016).Ab initio study on structural, electronic properties, and hardness of re-doped W2B5.SOLID STATE COMMUNICATIONS,245,60-64. |
| MLA | Feng, ShiQuan,et al."Ab initio study on structural, electronic properties, and hardness of re-doped W2B5".SOLID STATE COMMUNICATIONS 245(2016):60-64. |
入库方式： OAI收割
来源：化学研究所
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