Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles
文献类型：期刊论文
| 作者 | Huang Hai-Ming2; Luo Shi-Jun2; Yao Kai-Lun1,3 |
| 刊名 | COMMUNICATIONS IN THEORETICAL PHYSICS
 |
| 出版日期 | 2010-11-15 |
| 卷号 | 54期号:5页码:938-942 |
| 关键词 | first principles magnetic properties half-metallic properties |
| ISSN号 | 0253-6102 |
| 通讯作者 | Huang Hai-Ming(smilehhm@163.com) |
| 英文摘要 | The electronic structure and the magnetic properties of the molecule-based ferromagnets Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) are studied according to first principles within density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, atomic spin magnetic moments, and density of states (DOS) of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) are all calculated. The calculations reveal that the compounds have a stable ferromagnetic ground state and half-metallic properties. The total spin magnetic moment is 1.0 mu(B) for Cu[C(CN)(3)](2) and 5.0 mu(B) for Mn[C(CN)(3)](2) per molecule, the magnetic moment mainly comes from metal atoms, although there is a slight contribution from N and C atoms. |
| 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:000284392200029 |
| 出版者 | IOP PUBLISHING LTD |
| 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/321006/102572]  |
| 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.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 2.Hubei Univ Automot Technol, Sch Sci, Shiyan 442002, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang Hai-Ming,Luo Shi-Jun,Yao Kai-Lun. Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2010,54(5):938-942. |
| APA | Huang Hai-Ming,Luo Shi-Jun,&Yao Kai-Lun.(2010).Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles.COMMUNICATIONS IN THEORETICAL PHYSICS,54(5),938-942. |
| MLA | Huang Hai-Ming,et al."Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles".COMMUNICATIONS IN THEORETICAL PHYSICS 54.5(2010):938-942. |
入库方式： OAI收割
来源：金属研究所
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