Electronic structure and half-metallic property of Si(3)CaC(4)
文献类型：期刊论文
| 作者 | H. M. Huang ; K. L. Yao |
| 刊名 | European Physical Journal B
 |
| 出版日期 | 2011 |
| 卷号 | 83期号:3页码:319-323 |
| 关键词 | diluted magnetic semiconductor ferromagnetism 1st-principles mn films |
| ISSN号 | 1434-6028 |
| 中文摘要 | The electronic structures and magnetic properties of Si(3)CaC(4) in zinc-blende phase has been studied by employing the first-principles method based on density functional theory (DFT). The calculations predict stable ferromagnetic ground state in Si(3)CaC(4), resulting from calcium substitution for silicon. The calculated total magnetic moment is 2.00 mu(B) per supercell, which mainly arises from the Ca and neighboring C atoms. Band structures and density of states studies show half-metallic (HM) ferromagnetic property for Si(3)CaC(4). The ferromagnetic coupling is generally observed between the Ca and C atoms. The ferromagnetism of Si(3)CaC(4) can be explained by the hole-mediated double exchange mechanism. The sensitivity of half-metallicity of Si(3)CaC(4) as a function of lattice constant is also discussed, and the half-metallicity can be kept in a wider lattice constant range. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30409]  |
| 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,K. L. Yao. Electronic structure and half-metallic property of Si(3)CaC(4)[J]. European Physical Journal B,2011,83(3):319-323. |
| APA | H. M. Huang,&K. L. Yao.(2011).Electronic structure and half-metallic property of Si(3)CaC(4).European Physical Journal B,83(3),319-323. |
| MLA | H. M. Huang,et al."Electronic structure and half-metallic property of Si(3)CaC(4)".European Physical Journal B 83.3(2011):319-323. |
入库方式： OAI收割
来源：金属研究所
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