| Surface sp half-metallicity of zinc-blende calcium monocarbide |
| G. Y. Gao; K. L. Yao
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| 2009
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| 发表期刊 | Journal of Applied Physics
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| ISSN | 0021-8979
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| 卷号 | 106期号:5 |
| 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. |
| 部门归属 | [gao, g. y.; yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;guoying_gao@mail.hust.edu.cn klyao@mail.hust.edu.cn
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| 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
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| URL | 查看原文
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| WOS记录号 | WOS:000269850300053
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.imr.ac.cn/handle/321006/31917
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| 专题 | 中国科学院金属研究所
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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).
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| APA |
G. Y. Gao,&K. L. Yao.(2009).Surface sp half-metallicity of zinc-blende calcium monocarbide.Journal of Applied Physics,106(5).
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| MLA |
G. Y. Gao,et al."Surface sp half-metallicity of zinc-blende calcium monocarbide".Journal of Applied Physics 106.5(2009).
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