Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study
文献类型：期刊论文
| 作者 | G. Y. Gao ; K. L. Yao ; N. Li |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2011 |
| 卷号 | 23期号:7 |
| 关键词 | molecular-beam epitaxy room-temperature ferromagnetism 1st-principles |
| ISSN号 | 0953-8984 |
| 中文摘要 | Recent theoretical studies indicate that metastable rocksalt CaN, SrN, and BaN exhibit half-metallic ferromagnetism (Volnianska and Boguslawski 2007 Phys. Rev. B 75 224418; Gao et al 2008 Phys. Lett. A 372 1512), and further experiments confirm the existence of self-assembled metastable CaN nanostructures (Liu et al 2008 Surf. Sci. 602 1844). We here use the first-principles method based on density functional theory to investigate the structural, electronic, and magnetic properties of the (111) surfaces of CaN and SrN and the interfaces of CaN/InN(111) and SrN/GaP(111). The surface stability from the calculated surface energy indicates that the N-terminated (111) surface is more stable than the Ca (Sr)-terminated (111) surface in the N-rich environment. For CaN and SrN, both anion-and cation-terminated (111) surfaces preserve the half-metallic characteristics of the bulk. Interfacial studies indicate that the half-metallicity of bulk CaN is retained in two of the four possible configurations of the CaN/InN(111) interface, while for the interface of SrN/GaP(111) only one interfacial configuration shows half-metallicity. Furthermore, we assess the interfacial adhesive strength for all the possible different configurations of the interfaces studied here by calculating the interface adhesion energies. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/30337]  |
| 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,N. Li. Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study[J]. Journal of Physics-Condensed Matter,2011,23(7). |
| APA | G. Y. Gao,K. L. Yao,&N. Li.(2011).Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study.Journal of Physics-Condensed Matter,23(7). |
| MLA | G. Y. Gao,et al."Preserving the half-metallicity at the surfaces of rocksalt CaN and SrN and the interfaces of CaN/InN and SrN/GaP: a density functional study".Journal of Physics-Condensed Matter 23.7(2011). |
入库方式： OAI收割
来源：金属研究所
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