| First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2) | |
| Huang, Hai-ming1; Luo, Shi-jun1; Liu, Guo-ying1; Yao, Kai-lun2,3 | |
| Corresponding Author | Huang, Hai-ming(smilehhm@163.com) |
| 2011-04-01 | |
| Source Publication | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| ISSN | 1674-0068 |
| Volume | 24Issue:2Pages:189-193 |
| Abstract | 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. |
| Keyword | First principles Magnetic property Half-metallic property |
| Funding Organization | 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 |
| DOI | 10.1088/1674-0068/24/02/189-193 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Physics |
| WOS Subject | Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000290478500012 |
| Publisher | CHINESE PHYSICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/104127 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Huang, Hai-ming |
| Affiliation | 1.Hubei Univ Automot Technol, Sch Sci, Shiyan 442002, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| Recommended Citation 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. |
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