Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl
文献类型：期刊论文
| 作者 | Luo, HZ ; Zhu, ZY ; Ma, L ; Xu, SF ; Zhu, XX ; Jiang, CB ; Xu, HB ; Wu, GH |
| 刊名 | JOURNAL OF PHYSICS D-APPLIED PHYSICS
 |
| 出版日期 | 2008 |
| 卷号 | 41期号:5 |
| ISSN号 | 0022-3727 |
| 中文摘要 | The site preference of 3d atoms Y in Mn2Y Al ( Y = V, Fe, Co) alloys and its influence on their electronic structures and magnetism have been studied by first-principles calculations. The results prove that elements with more valence electrons than Mn tend to enter the A ( 0, 0, 0) and C (1/2, 1/2, 1/2) sites and elements with fewer electrons prefer the B (1/4, 1/4, 1/4) site (Wyckoff positions). Meanwhile, it is found that for Mn2VAl and Mn2FeAl, a high spin polarization can be obtained whether the Y atom enters the ( A, C) or the B site. In particular, Mn2VAl is half-metallic whether it forms the Cu2MnAl type or the Hg2CuTi type of structure. And a 100% spin polarization can be retained even when a 25% Mn-V antisite disorder occurs. This is quite preferable in practical applications. It is also found that the higher-valent element such as Co at the B (1/4, 1/4, 1/4) site has opposite effects and tends to close the energy gap. Finally, a systemic summarization on the electronic and magnetic properties of Mn2Y Al ( Y = Ti, V, Cr, Mn, Fe and Co) alloys was made. All of them except for Mn2TiAl are predicted as half-metals. The calculated total spin moment is an integral value and increases from -3 mu(B)/f.u. for Mn2TiAl to +2 mu(B)/f.u. for Mn(2)CoA1 with increasing number of valence electrons. This agrees with the Slater - Pauling curve quite well. All the Mn2YAl alloys studied here are ferrimagnets. |
| 收录类别 | SCI |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/36560]  |
| 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 site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl[J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS,2008,41(5). |
| APA | Luo, HZ.,Zhu, ZY.,Ma, L.,Xu, SF.,Zhu, XX.,...&Wu, GH.(2008).Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl.JOURNAL OF PHYSICS D-APPLIED PHYSICS,41(5). |
| MLA | Luo, HZ,et al."Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl".JOURNAL OF PHYSICS D-APPLIED PHYSICS 41.5(2008). |
入库方式： OAI收割
来源：物理研究所
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