Electronic structure, magnetism and phase stability of isostructural Ga2MnCo-Ga2MnV Heusler alloys from first principles
文献类型：期刊论文
| 作者 | Chen, JH ; Liu, EK ; Qi, X ; Luo, HZ ; Wang, WH ; Zhang, HW ; Wang, SG ; Cai, JW ; Wu, GH |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2014 |
| 卷号 | 89页码:130 |
| 关键词 | Heusler alloys Ferromagnetic martensitic transformation First-principles calculations Ga2MnV Ga2MnCo |
| ISSN号 | 0927-0256 |
| 通讯作者 | Qi, X (reprint author), Beijing Univ Chem Technol, Coll Sci, Phys & Elect Dept, Beijing 100029, Peoples R China. |
| 中文摘要 | The electronic structure, magnetism and phase stability of Ga-2-based Heusler alloys Ga2MnCo and Ga2MnV are studied by first-principles calculations. The volume-conserving tetragonal distortions of the cubic Ga2MnCo and Ga2MnV show an energy minimum at c/a = 1.17 and 1.45, respectively. The isostructural alloying method is adopted to alloy two isostructures by substituting Co for V at density functional level. The calculations reveal that a potential tetragonal martensite phase can be expected with a large thermodynamic driving force and a moderate strain energy in Ga2MnCo-Ga2MnV system. For the middle composition of Ga2MnV0.5Co0.5, the energy difference between the martensite and parent phase reaches - 140 meV/cell and the degree of distortion arrives at c/a = 1.275, which corresponds to a potential martensitic transformation. Based on the calculated results, the exchange interaction between Mn and V atoms is found to change from antiferromagnetic to ferromagnetic coupling with increasing c/a. (C) 2014 Elsevier B. V. All rights reserved. |
| 资助信息 | National Basic Research Program of China (973 Program) [2012CB619405]; National Natural Science Foundation of China [51301195, 51275029, 51171206, 11174352] |
| 语种 | 英语 |
| 公开日期 | 2015-04-14 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/59054]  |
| 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 | Chen, JH,Liu, EK,Qi, X,et al. Electronic structure, magnetism and phase stability of isostructural Ga2MnCo-Ga2MnV Heusler alloys from first principles[J]. COMPUTATIONAL MATERIALS SCIENCE,2014,89:130. |
| APA | Chen, JH.,Liu, EK.,Qi, X.,Luo, HZ.,Wang, WH.,...&Wu, GH.(2014).Electronic structure, magnetism and phase stability of isostructural Ga2MnCo-Ga2MnV Heusler alloys from first principles.COMPUTATIONAL MATERIALS SCIENCE,89,130. |
| MLA | Chen, JH,et al."Electronic structure, magnetism and phase stability of isostructural Ga2MnCo-Ga2MnV Heusler alloys from first principles".COMPUTATIONAL MATERIALS SCIENCE 89(2014):130. |
入库方式： OAI收割
来源：物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。