C掺杂Mn3Ge的电子结构和磁性

doi:10.19596/j.cnki.1001-246x.7968

计算物理 ›› 2019, Vol. 36 ›› Issue (6): 742-748.DOI: 10.19596/j.cnki.1001-246x.7968

C掺杂Mn₃Ge的电子结构和磁性

张雪颖, 冯琳

太原理工大学物理与光电工程学院, 山西太原 030024

收稿日期:2018-09-25 修回日期:2018-11-30 出版日期:2019-11-25 发布日期:2019-11-25
作者简介:张雪颖,硕士研究生,主要从事磁性功能材料的计算与模拟,E-mail:2916234588@qq.com
基金资助:
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

Electronic Structure and Magnetic Properties of Carbon-doped Mn₃Ge

ZHANG Xueying, FENG Lin

College of Physics and Photoelectric Engineering, Taiyuan University of Technology, Taiyuan, Shanxi 030000, China

Received:2018-09-25 Revised:2018-11-30 Online:2019-11-25 Published:2019-11-25

摘要/Abstract

摘要： 采用第一性原理计算方法研究C掺杂对Mn₃Ge的影响.对Mn_3-xGeC_x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Mn₃GeC_0.4总磁矩接近零，可以实现完全的磁性补偿.研究Mn₃GeC_0.4多层膜的磁性，给出总磁矩接近零的Mn₃GeC_0.4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

Abstract: Carbon doping in Mn₃Ge was studied with first-principles calculations. Firstly, geometry optimization was performed on crystal structure of Mn_3-xGeC_x. It was found that the most stable doping position of carbon is at the center of regular octahedron. We studied total magnetic moment of Mn_3-xGeC_x. The total magnetic moment decreases firstly and then increases as carbon concentration increasing. We found that the total magnetic moment of Mn₃GeC_0.4 is almost zero, in which complete magnetic compensation can be realized. In addition, magnetic properties of Mn₃GeC_0.4 multilayers were investigated. Crystal structure of Mn₃GeC_0.4 multilayers with total magnetic moment close to zero is shown. It provides references for practical application of Mn₃Ge.

Key words: Heusler alloy, Mn₃Ge, carbon doping, magnetism

中图分类号:

O469

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.

ZHANG Xueying, FENG Lin. Electronic Structure and Magnetic Properties of Carbon-doped Mn₃Ge[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(6): 742-748.

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C掺杂Mn₃Ge的电子结构和磁性

Electronic Structure and Magnetic Properties of Carbon-doped Mn₃Ge

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