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 | H. M. Huang ; S. J. Luo ; G. Y. Liu ; K. L. Yao |
| 刊名 | Chinese Journal of Chemical Physics
 |
| 出版日期 | 2011 |
| 卷号 | 24期号:2页码:189-193 |
| 关键词 | First principles Magnetic property Half-metallic property ab-initio 1st-principles pressure magnets |
| ISSN号 | 1674-0068 |
| 中文摘要 | 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 Cr(2+) with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30406]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. M. Huang,S. J. Luo,G. Y. Liu,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 | H. M. Huang,S. J. Luo,G. Y. Liu,&K. L. Yao.(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 | H. M. Huang,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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