Surface sp half-metallicity of zinc-blende calcium monocarbide
文献类型：期刊论文
| 作者 | G. Y. Gao ; K. L. Yao |
| 刊名 | Journal of Applied Physics
 |
| 出版日期 | 2009 |
| 卷号 | 106期号:5 |
| 关键词 | ab initio calculations APW calculations calcium compounds Curie temperature ferromagnetic materials magnetic moments surface energy room-temperature band-structure 1st-principles ferromagnetism stability metal |
| ISSN号 | 0021-8979 |
| 中文摘要 | Recent studies by Gao [Phys. Rev. B 75, 174442 (2007)] indicate zinc-blende CaC, SrC, and BaC exhibit robust sp half-metallic ferromagnetism with Curie temperatures higher than room temperature. Here we further investigate the surface electronic and magnetic properties of CaC by using the first-principles full-potential linearized augmented plane-wave method. The (001) surfaces terminated with Ca and C, respectively, and the (110) surface terminated with both Ca and C are considered. We discuss the surface stabilities from the calculated relaxed surface energies. Electronic structure calculations indicate that the half-metallicity is destroyed for both the Ca- and C-terminated (001) surfaces; however, the (110) surface preserves the half-metallic characteristic of the bulk CaC. We further reveal that the atomic magnetic moments of the (001) surfaces are greatly different from the bulk values, but the difference of atomic magnetic moments between the (110) surface and the bulk CaC is very small. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31917]  |
| 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 | G. Y. Gao,K. L. Yao. Surface sp half-metallicity of zinc-blende calcium monocarbide[J]. Journal of Applied Physics,2009,106(5). |
| APA | G. Y. Gao,&K. L. Yao.(2009).Surface sp half-metallicity of zinc-blende calcium monocarbide.Journal of Applied Physics,106(5). |
| MLA | G. Y. Gao,et al."Surface sp half-metallicity of zinc-blende calcium monocarbide".Journal of Applied Physics 106.5(2009). |
入库方式： OAI收割
来源：金属研究所
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