First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)
文献类型：期刊论文
| 作者 | Huang, Hai-ming1; Luo, Shi-jun1; Liu, Guo-ying1; Yao, Kai-lun2,3 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2011-04-01 |
| 卷号 | 24期号:2页码:189-193 |
| 关键词 | First principles Magnetic property Half-metallic property |
| ISSN号 | 1674-0068 |
| DOI | 10.1088/1674-0068/24/02/189-193 |
| 通讯作者 | Huang, Hai-ming(smilehhm@163.com) |
| 英文摘要 | The electronic structure and half-metallicity of molecule-based ferromagnet Cr [N(CN)(2)](2) have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states (DOSs) and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N(CN)(2)](2) is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 mu(B) per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr2+ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed. |
| 资助项目 | National Natural Science Foundation of China[10974048] ; Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province[T200805] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000290478500012 |
| 出版者 | CHINESE PHYSICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province |
| 源URL | [http://ir.imr.ac.cn/handle/321006/104126]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Huang, Hai-ming |
| 作者单位 | 1.Hubei Univ Automot Technol, Sch Sci, Shiyan 442002, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 3.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Hai-ming,Luo, Shi-jun,Liu, Guo-ying,et al. First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2011,24(2):189-193. |
| APA | Huang, Hai-ming,Luo, Shi-jun,Liu, Guo-ying,&Yao, Kai-lun.(2011).First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2).CHINESE JOURNAL OF CHEMICAL PHYSICS,24(2),189-193. |
| MLA | Huang, Hai-ming,et al."First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)".CHINESE JOURNAL OF CHEMICAL PHYSICS 24.2(2011):189-193. |
入库方式： OAI收割
来源：金属研究所
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