Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study
文献类型：期刊论文
| 作者 | Luo, HZ ; Zhu, ZY ; Ma, L ; Xu, SF ; Wu, GH ; Liu, HY ; Qu, JP ; Li, YX ; Zhu, XX ; Jiang, CB ; Xu, HB |
| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
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| 出版日期 | 2008 |
| 卷号 | 320期号:7页码:1345 |
| ISSN号 | 0304-8853 |
| 中文摘要 | The effect of doping with Cr on the electronic structure and magnetism of Co3Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co3Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at E-F in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co3Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around EF, and also to contribute to the large DOS peak at E-F in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater-Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co ( A, C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly. (c) 2007 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/36391]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Luo, HZ,Zhu, ZY,Ma, L,et al. Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2008,320(7):1345. |
| APA | Luo, HZ.,Zhu, ZY.,Ma, L.,Xu, SF.,Wu, GH.,...&Xu, HB.(2008).Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,320(7),1345. |
| MLA | Luo, HZ,et al."Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 320.7(2008):1345. |
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来源：物理研究所
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