All-electron study of ultra-incompressible superhard material reb2: structural and electronic properties
文献类型：期刊论文
| 作者 | Li Yan-Ling1,2,3; Zhong Guo-Hua1,2; Zeng Zhi1,2 |
| 刊名 | Chinese physics b
 |
| 出版日期 | 2009-10-01 |
| 卷号 | 18期号:10页码:4437-4442 |
| 关键词 | First-principles Incompressibility Electronic property |
| ISSN号 | 1674-1056 |
| 通讯作者 | Zeng zhi(zzeng@theory.issp.ac.cn) |
| 英文摘要 | This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. the obtained results show that the calculated equilibrium structural parameters of reb2 are in excellent agreement with experimental values. the calculated bulk modulus is 361 gpa in comparison with that of the experiment. the compressibility of reb2 is lower than that of well-known osb2. the anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. the high bulk modulus is attributed to the strong covalent bond between re-d and b-p orbitals and the wider pseudogap, near the fermi level, which could be deduced from both electron charge density distribution and density of states. the band structure and density of states of reb2 exhibit that this material presents metallic behavior. the good metallicity and ultra-incompressibility of reb2 might suggest its potential application as pressure-proof conductors. |
| WOS关键词 | HARD ; PRESSURE ; DIBORIDE ; NITRIDE |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000270300600055 |
| 出版者 | IOP PUBLISHING LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2395364 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zeng Zhi |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 3.Xuzhou Normal Univ, Dept Phys, Xuzhou 221116, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Yan-Ling,Zhong Guo-Hua,Zeng Zhi. All-electron study of ultra-incompressible superhard material reb2: structural and electronic properties[J]. Chinese physics b,2009,18(10):4437-4442. |
| APA | Li Yan-Ling,Zhong Guo-Hua,&Zeng Zhi.(2009).All-electron study of ultra-incompressible superhard material reb2: structural and electronic properties.Chinese physics b,18(10),4437-4442. |
| MLA | Li Yan-Ling,et al."All-electron study of ultra-incompressible superhard material reb2: structural and electronic properties".Chinese physics b 18.10(2009):4437-4442. |
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来源：中国科学院大学
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