The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys
文献类型：期刊论文
| 作者 | B. Hamad ; J. Khalifeh ; I. Abu Aljarayesh ; C. Demangeat ; H. B. Luo ; Q. M. Hu |
| 刊名 | Journal of Applied Physics
 |
| 出版日期 | 2010 |
| 卷号 | 107期号:9 |
| 关键词 | magnetic-properties hyperfine fields heusler alloys potential model site preference fe3si spintronics stability density moments |
| ISSN号 | 0021-8979 |
| 中文摘要 | First principle calculations using supercell approach and coherent potential approximation (CPA) are performed to investigate the electronic and magnetic structures of Fe(3-x)Mn(x)Si and Fe(3-y)MnSi(y) alloys, where x, y=0, 0.25, 0.50, 0.75, 1.00, 1.25, 1.5, 1.75, and 2.25. Using supercell calculations we obtained a metallic behavior for x=0, 0.25, and 0.5 in Fe(3-x)Mn(x)Si alloys with spin polarizations of 24%, 39%, and 93%, respectively. The behavior starts to be half-metallic at x=0.75 with a small direct band gap that increases for higher concentrations of Mn. Among the half-metallic systems, only those of L2(1) structure at x=1 and 2 possess indirect band gaps along Gamma-X symmetry line. The change of Si concentration in Fe(3-y)MnSi(y) structures retrieve the metallic behavior for all concentrations except y=1.25 that shows a half-metallic behavior with a direct band gap of 0.27 eV. We obtained a good agreement between supercell and CPA calculations for the values of the magnetic moment and the trends of the formation energies, which reveals the validity of the supercell approach in predicting the magnetic structure and the energetics of doped Heusler alloys. (C) 2010 American Institute of Physics. [doi:10.1063/1.3388640] |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31134]  |
| 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 | B. Hamad,J. Khalifeh,I. Abu Aljarayesh,et al. The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys[J]. Journal of Applied Physics,2010,107(9). |
| APA | B. Hamad,J. Khalifeh,I. Abu Aljarayesh,C. Demangeat,H. B. Luo,&Q. M. Hu.(2010).The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys.Journal of Applied Physics,107(9). |
| MLA | B. Hamad,et al."The electronic structure and spin polarization of Fe(3-x)MnxSi and Fe(3-y)MnSiy alloys".Journal of Applied Physics 107.9(2010). |
入库方式： OAI收割
来源：金属研究所
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