| Electronic structure and magnetism of Fe-doped SiC nanotubes | |
| Zhang WeiHu2,3,4; Zhang FuChun4; Zhang ZhiYong1; Lu ShuYuan5; Yang YanNing4 | |
| 2010-09-01 | |
| 发表期刊 | SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
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| 卷号 | 53期号:9页码:1582-1589 |
| 摘要 | The electronic structure and magnetic properties of Fe-doped SiC nanotubes are investigated by using the first-principles method based on density functional theory (DFT) in the local spin density approximation (LSDA). The calculation results indicate that the SiC nanotube of Fe substitution for C exhibits antiferromagnetism while ferromagnetism features prominently when Fe substitutes Si. This is a kind of half-metal magnetic material. The formation energy calculation results show that the formation energy of ferromagnetic structure is 3.2 eV lower than that of antiferromagnetic structure. Fe atoms are more likely to replace Si atoms. Spin-orbit coupling induces electron spin polarization in the ground state. Also, the doping Fe atoms make relaxation towards the outside of the tube to some extent and larger geometric distortion occurs when Fe substitutes C, but the whole geometric structure of SiC nanotubes is not damaged due to the doping. It is revealed in the calculation of energy band structure and density of states that more dispersed distribution of energy levels is produced near the Fermi level. For Fe substitution for Si, obviously there are spin-split and intense p-d hybrid effects by Si 3p electron spins and Fe 3d electron spins localized at the exchanging interactions between magnetic transitional metal (TM) impurities. Spin electronic density results indicate that system magnetic moments are mainly generated by the unpaired 3d electrons of Fe atoms. All these results show that the transition metal doping SiC nanotube could be a potential route to fabricating the promising magnetic materials. |
| 文章类型 | Article |
| 关键词 | Sic Nanotube The First-principles Doped Magnetic Properties |
| WOS标题词 | Science & Technology ; Physical Sciences |
| DOI | 10.1007/s11433-010-4089-8 |
| 收录类别 | SCI ; EI |
| 关键词[WOS] | MATERIALS SCIENCE ; CARBON NANOTUBES ; SILICON-CARBIDE ; AB-INITIO ; METAL ; NANOWIRES ; ATOM |
| 语种 | 英语 |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| WOS记录号 | WOS:000280810000003 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.opt.ac.cn/handle/181661/25302 |
| 专题 | 研究生部 |
| 作者单位 | 1.NW Univ Xian, Informat Sci & Technol Inst, Xian 710127, Peoples R China 2.Chinese Acad Sci, Xian Inst Opt & Precis Mech, Xian 710068, Peoples R China 3.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 4.Yanan Univ, Coll Phys & Elect Informat, Yanan 716000, Peoples R China 5.Xian Inst Posts & Telecommun, Dept Telecommun, Xian 710121, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang WeiHu,Zhang FuChun,Zhang ZhiYong,et al. Electronic structure and magnetism of Fe-doped SiC nanotubes[J]. SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,2010,53(9):1582-1589. |
| APA | Zhang WeiHu,Zhang FuChun,Zhang ZhiYong,Lu ShuYuan,&Yang YanNing.(2010).Electronic structure and magnetism of Fe-doped SiC nanotubes.SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY,53(9),1582-1589. |
| MLA | Zhang WeiHu,et al."Electronic structure and magnetism of Fe-doped SiC nanotubes".SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY 53.9(2010):1582-1589. |
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| Electronic structure（1033KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | 请求全文 | |
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