The structural, electronic, magnetic and mechanical properties of quaternary Heusler alloys ZrTiCrZ (Z = Al, Ga, In, Si, Ge, Sn): a first-principles study
文献类型：期刊论文
| 作者 | Yan, Peng-Li1; Zhang, Jian-Min1; Zhou, Bo2; Xu, Ke-Wei3 |
| 刊名 | JOURNAL OF PHYSICS D-APPLIED PHYSICS
 |
| 出版日期 | 2016-06-29 |
| 卷号 | 49页码:10 |
| 关键词 | quaternary Heusler alloy electronic structure magnetic property mechanical property Curie temperature |
| ISSN号 | 0022-3727 |
| DOI | 10.1088/0022-3727/49/25/255002 |
| 英文摘要 | The structural, electronic, magnetic and mechanical properties of the quaternary Heusler alloys ZrTiCrZ Z = Al, Ga, In, Si, Ge, Sn) have been investigated firstly by using the firstprinciples calculations. The preferred configurations of the ZrTiCrZ alloys are all Y-type (I). At their equilibrium lattice constants, the ZrTiCrZ alloys are half-metallic (HM) ferrimagnets for Z = Al, Ga and In, while spin-gapless semiconductor SGS) antiferromagnets (AFM) for Z = Si, Ge and Sn. The total magnetic moments mu t of the ZrTiCrZ alloys are -1 mu(B) / f.u. for Z = Al, Ga and In, while 0 mu(B) / f.u. for Z = Si, Ge and Sn, both linearly scaled with the total number of valence electrons Z(t) by Slater-Pauling rule mu(t) = Z(t) - 18. The elastic constants C-11, C-12 and C-44 of the single crystal and the related elastic moduli G, B, E, v and A of the polycrystalline aggregates are also calculated and used to study the mechanical stability of these alloys. Although the Curie temperatures T-C of the ZrTiCrZ alloys are overestimated by using the mean field approximation (MFA), they can be better estimated by including the exchange interactions. Finally, the HM stabilities as well as the total and atomic magnetic moments of the ZrTiCrZ alloys (Z = Al, Ga, In) under either hydrostatic strain or tetragonal strain are also discussed. |
| WOS关键词 | INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; AB-INITIO ; METALS ; SEMICONDUCTORS ; BA |
| 资助项目 | National Natural Science Foundation of China[51071098] ; State Key Development for Basic Research of China[2010CB631002] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000378089600006 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National Natural Science Foundation of China ; State Key Development for Basic Research of China |
| 源URL | [http://119.78.100.186/handle/113462/42931]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhang, Jian-Min |
| 作者单位 | 1.Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710119, Shaanxi, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 3.Xian Univ Arts & Sci, Coll Phys & Mech & Elect Engn, Xian 710065, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan, Peng-Li,Zhang, Jian-Min,Zhou, Bo,et al. The structural, electronic, magnetic and mechanical properties of quaternary Heusler alloys ZrTiCrZ (Z = Al, Ga, In, Si, Ge, Sn): a first-principles study[J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS,2016,49:10. |
| APA | Yan, Peng-Li,Zhang, Jian-Min,Zhou, Bo,&Xu, Ke-Wei.(2016).The structural, electronic, magnetic and mechanical properties of quaternary Heusler alloys ZrTiCrZ (Z = Al, Ga, In, Si, Ge, Sn): a first-principles study.JOURNAL OF PHYSICS D-APPLIED PHYSICS,49,10. |
| MLA | Yan, Peng-Li,et al."The structural, electronic, magnetic and mechanical properties of quaternary Heusler alloys ZrTiCrZ (Z = Al, Ga, In, Si, Ge, Sn): a first-principles study".JOURNAL OF PHYSICS D-APPLIED PHYSICS 49(2016):10. |
入库方式： OAI收割
来源：近代物理研究所
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