Surface properties of 3d transition metals
文献类型：期刊论文
| 作者 | M. P. J. Punkkinen ; Q. M. Hu ; S. K. Kwon ; B. Johansson ; J. Kollar ; L. Vitos |
| 刊名 | Philosophical Magazine
 |
| 出版日期 | 2011 |
| 卷号 | 91期号:27页码:3627-3640 |
| 关键词 | surface relaxation surface energy surface stress magnetic transition metals density functional theory full charge-density initio molecular-dynamics total-energy calculations augmented-wave method ab-initio electronic-structure atomic volume work function basis-set relaxation |
| ISSN号 | 1478-6435 |
| 中文摘要 | Using the projector augmented wave method within density functional theory, we present a systematic study of the layer relaxation, surface energy and surface stress of 3d transition metals. Comparing the calculated trends for the surface energy and stress with those obtained for 4d and 5d metals we find that magnetism has a significant effect on the surface properties. Enhanced surface magnetic moments decrease the size of the surface relaxation, lower the surface energy and surface stress, leading to compressive stress in Cr and Mn. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30623]  |
| 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 | M. P. J. Punkkinen,Q. M. Hu,S. K. Kwon,et al. Surface properties of 3d transition metals[J]. Philosophical Magazine,2011,91(27):3627-3640. |
| APA | M. P. J. Punkkinen,Q. M. Hu,S. K. Kwon,B. Johansson,J. Kollar,&L. Vitos.(2011).Surface properties of 3d transition metals.Philosophical Magazine,91(27),3627-3640. |
| MLA | M. P. J. Punkkinen,et al."Surface properties of 3d transition metals".Philosophical Magazine 91.27(2011):3627-3640. |
入库方式： OAI收割
来源：金属研究所
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