The electronic and magnetic properties of defects on half-metallic Ti2NiIn alloy
文献类型：期刊论文
| 作者 | Wei, Xiao-Ping1; Zhang, Ya-Ling2 ; Sun, Xiao-Wei1; Song, Ting1; Guo, Peng1
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| 刊名 | JOURNAL OF SOLID STATE CHEMISTRY
 |
| 出版日期 | 2016 |
| 卷号 | 233页码:221-228 |
| 关键词 | Intermetallic compounds Ab initio calculations Defects Electronic structure Magnetic properties |
| ISSN号 | 0022-4596 |
| DOI | 10.1016/j.jssc.2015.10.020 |
| 英文摘要 | Using full-potential local-orbital minimum-basis method within density functional theory (DFT), we study the electronic and magnetic properties of ideal and defective Ti2NiIn Heusler alloy. The ideal Ti(2)Niln exhibits a half-metallic ferromagnetic behavior with a total magnetic moment of 3.000 mu(B) and a band gap 0.394 eV, which is promising for fabricating spin injection devices as the Fermi level is located in the middle of band gap. Among these studied defects, only Ni-In antisite as well as Ti(A) and Ti (B) vacancies retain the half-metallicity. However, the remaining defects destroy the half-metallicity. The calculations of formation energy indicate that Ti(A) vacancy can be spontaneously formed during the fabrications of the alloy. In addition, we also discuss the electronic and magnetic properties under different defects. (C) 2015 Elsevier Inc. All rights reserved. |
| WOS关键词 | INVERSE HEUSLER ALLOY ; BAND-STRUCTURE ; 1ST-PRINCIPLES ; STABILITY ; TI2COAL |
| 资助项目 | Young Scholars Science Foundation of Lanzhou Jiaotong University[2015028] ; National Natural Science Foundation of China[11464027] ; Natural Science Foundation for Distinguished Young Scholars of Gansu Province[145RJDA323] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000369881200032 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 资助机构 | Young Scholars Science Foundation of Lanzhou Jiaotong University ; National Natural Science Foundation of China ; Natural Science Foundation for Distinguished Young Scholars of Gansu Province |
| 源URL | [http://119.78.100.186/handle/113462/41776]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wei, Xiao-Ping |
| 作者单位 | 1.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Xiao-Ping,Zhang, Ya-Ling,Sun, Xiao-Wei,et al. The electronic and magnetic properties of defects on half-metallic Ti2NiIn alloy[J]. JOURNAL OF SOLID STATE CHEMISTRY,2016,233:221-228. |
| APA | Wei, Xiao-Ping,Zhang, Ya-Ling,Sun, Xiao-Wei,Song, Ting,&Guo, Peng.(2016).The electronic and magnetic properties of defects on half-metallic Ti2NiIn alloy.JOURNAL OF SOLID STATE CHEMISTRY,233,221-228. |
| MLA | Wei, Xiao-Ping,et al."The electronic and magnetic properties of defects on half-metallic Ti2NiIn alloy".JOURNAL OF SOLID STATE CHEMISTRY 233(2016):221-228. |
入库方式： OAI收割
来源：近代物理研究所
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