First-principles study of magnetism and electronic structure of Sb-containing half-Heusler alloys
文献类型：期刊论文
| 作者 | Wen, LW ; Wang, YM ; Pei, HX ; Ding, J |
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2011 |
| 卷号 | 60期号:4 |
| 关键词 | CIRCULAR-DICHROISM PTMNSB NIMNSB |
| ISSN号 | 1000-3290 |
| 通讯作者 | Wen, LW: Zhoukou Normal Univ, Dept Phys & Elect Engn, Zhoukou 466001, Peoples R China. |
| 中文摘要 | Using the first-principles density functional theory, we calculate the crystal structures, magnetisms and electronic structures of Sb-containing half-Heusler alloys XYSb(X = Ni, Pd, Pt; Y = Mn, Cr). The calculation results show that alloy NiMnSb is half-metal and the others are metals at equilibrium lattice constant. The contribution of the spin magnetic moment of Y element to the total moment is largest for all alloys. It is found that the Fermi level of the minority spin band shifts closer to the bottom of spin-down conduction band with atomic number of X element reducing. The Fermi level moves up due to the compressive strain, away from p bands of Sb atom. Under the compresive stress, PtMnSb, PdMnSb and NiCrSb can induce metal half-metal transitions. |
| 收录类别 | SCI |
| 资助信息 | Zhoukou Normal University of Henan Province, China [zknuqu201047B] |
| 语种 | 中文 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38251]  |
| 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 | Wen, LW,Wang, YM,Pei, HX,et al. First-principles study of magnetism and electronic structure of Sb-containing half-Heusler alloys[J]. ACTA PHYSICA SINICA,2011,60(4). |
| APA | Wen, LW,Wang, YM,Pei, HX,&Ding, J.(2011).First-principles study of magnetism and electronic structure of Sb-containing half-Heusler alloys.ACTA PHYSICA SINICA,60(4). |
| MLA | Wen, LW,et al."First-principles study of magnetism and electronic structure of Sb-containing half-Heusler alloys".ACTA PHYSICA SINICA 60.4(2011). |
入库方式： OAI收割
来源：物理研究所
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