Structural stability and electronic properties of co(2)n, rh(2)n and ir(2)n
文献类型：期刊论文
| 作者 | Wu, Zhijian1; Zhao, Erjun1,2 |
| 刊名 | Journal of physics and chemistry of solids
 |
| 出版日期 | 2008-11-01 |
| 卷号 | 69期号:11页码:2723-2727 |
| 关键词 | Inorganic compounds Ab initio calculations Electronic structure |
| ISSN号 | 0022-3697 |
| DOI | 10.1016/j.jpcs.2008.06.147 |
| 通讯作者 | Wu, zhijian(zjwu@ciac.jl.cn) |
| 英文摘要 | The structural stability and electronic properties of co(2)n, rh(2)n and ir(2)n were studied by using the first principles based on the density functional theory. two structures were considered for each nitride, orthorhombic pnnm phase and cubic pa (3) over bar phase. the results show that they are all mechanically stable. co(2)n in both phases are thermodynamically stable due to the negative formation energy, while the remaining two compounds are thermodynamically unstable. the calculated properties show that they are all metallic and non-magnetic. ir(2)n at pnnm phase is a potentially hard material. the bonding behavior is analyzed. (c) 2008 published by elsevier ltd. |
| WOS关键词 | DIAMOND-ANVIL CELL ; CRYSTAL-STRUCTURE ; 10 GPA ; NITRIDES ; NITROGEN ; CON |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Multidisciplinary ; Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000261220100017 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2384818 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Wu, Zhijian |
| 作者单位 | 1.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Zhijian,Zhao, Erjun. Structural stability and electronic properties of co(2)n, rh(2)n and ir(2)n[J]. Journal of physics and chemistry of solids,2008,69(11):2723-2727. |
| APA | Wu, Zhijian,&Zhao, Erjun.(2008).Structural stability and electronic properties of co(2)n, rh(2)n and ir(2)n.Journal of physics and chemistry of solids,69(11),2723-2727. |
| MLA | Wu, Zhijian,et al."Structural stability and electronic properties of co(2)n, rh(2)n and ir(2)n".Journal of physics and chemistry of solids 69.11(2008):2723-2727. |
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来源：中国科学院大学
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