| C掺杂Mn3Ge的电子结构和磁性 |
| |
| 引用本文： | 张雪颖,冯琳.C掺杂Mn3Ge的电子结构和磁性[J].计算物理,2019,36(6):742-748. |
| |
| 作者姓名： | 张雪颖 冯琳 |
| |
| 作者单位： | 太原理工大学物理与光电工程学院,山西太原030024;太原理工大学物理与光电工程学院,山西太原030024 |
| |
| 基金项目： | 国家自然科学基金（51301119）、山西省青年科技研究基金（2013021010-1）及太原理工大学校基金（1205-04020102）资助项目 |
| |
| 摘 要： | 采用第一性原理计算方法研究C掺杂对Mn3Ge的影响.对Mn3-xGeCx的晶体结构进行几何优化，发现C原子最稳定的掺杂位置在正八面体的中心位置.研究其电子结构和总磁矩随C掺杂量的变化，发现总磁矩随着C浓度的增加先减小后增大，其中Mn3GeC0.4总磁矩接近零，可以实现完全的磁性补偿.研究Mn3GeC0.4多层膜的磁性，给出总磁矩接近零的Mn3GeC0.4多层膜结构，为Mn3Ge的实际应用提供参考.
|
| 关 键 词： | Heusler合金 Mn3Ge C掺杂 磁性 |
| 收稿时间： | 2018-09-25 |
| 修稿时间： | 2018-11-30 |
Electronic Structure and Magnetic Properties of Carbon-doped Mn3Ge |
| |
| ZHANG Xueying,FENG Lin.Electronic Structure and Magnetic Properties of Carbon-doped Mn3Ge[J].Chinese Journal of Computational Physics,2019,36(6):742-748. |
| |
| Authors: | ZHANG Xueying FENG Lin |
| |
| Affiliation: | College of Physics and Photoelectric Engineering, Taiyuan University of Technology, Taiyuan, Shanxi 030000, China |
| |
| Abstract: | Carbon doping in Mn3Ge was studied with first-principles calculations. Firstly, geometry optimization was performed on crystal structure of Mn3-xGeCx. It was found that the most stable doping position of carbon is at the center of regular octahedron. We studied total magnetic moment of Mn3-xGeCx. The total magnetic moment decreases firstly and then increases as carbon concentration increasing. We found that the total magnetic moment of Mn3GeC0.4 is almost zero, in which complete magnetic compensation can be realized. In addition, magnetic properties of Mn3GeC0.4 multilayers were investigated. Crystal structure of Mn3GeC0.4 multilayers with total magnetic moment close to zero is shown. It provides references for practical application of Mn3Ge. |
| |
| Keywords: | Heusler alloy Mn3Ge carbon doping magnetism |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《计算物理》浏览原始摘要信息 |
|
点击此处可从《计算物理》下载全文 |
