Heusler合金M2CoA(M=Mn,Ti;A=Al,Si)的第一性原理

林道斌; 萨百晟; 周健; 司晨; 孙志梅

doi:10.13700/j.bh.1001-5965.2015.0201

Heusler合金M₂CoA(M=Mn,Ti;A=Al,Si)的第一性原理

doi: 10.13700/j.bh.1001-5965.2015.0201

1.
厦门大学材料学院, 厦门 361005
2. 福州大学材料科学与工程学院, 福州 350100
3. 北京航空航天大学材料科学与工程学院, 北京 100083

基金项目: 国家自然科学基金(51225205,61274005);中央高校基本科研业务费专项资金(YWF-14-RSC-100)

详细信息

作者简介:
林道斌男,硕士研究生。主要研究方向:材料设计及应用。Tel.:18020765058 E-mail:dblin@stu.xmu.edu.cn;周健男,博士,副教授。主要研究方向:金属间化合物。Tel.:010-82339256 E-mail:jzhou@buaa.edu.cn

通讯作者:
周健,Tel.:010-82339256 E-mail:jzhou@buaa.edu.cn

中图分类号: V252.2;O469
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- 文章访问数: 1019
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- 被引次数: 0
出版历程
- 收稿日期: 2015-04-08
- 网络出版日期: 2016-03-20

First-principles investigation of Heusler alloys M₂CoA(M=Mn,Ti;A=Al,Si)

1.
College of Materials, Xiamen University, Xiamen 361005, China
2. School of Materials Science and Engineering, Fuzhou University, Fuzhou 350100, China
3. School of Materials Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China

Funds: National Natural Science Foundation of China (51225205, 61274005);the Fundamental Research Funds for the Central Universities (YWF-14-RSC-100)

摘要

摘要: 采用基于密度泛函理论(DFT)的第一性原理计算方法,研究了M₂CoA型Heusler合金Mn₂CoAl、Mn₂CoSi、Ti₂CoAl和Ti₂CoSi的电子结构和磁学性质。发现Heusler合金Mn₂CoAl是亚铁磁性自旋无带隙半导体,Mn₂CoSi与Ti₂CoAl是亚铁磁性自旋半金属,而Ti₂CoSi是铁磁性自旋半金属。它们的总自旋磁矩均为整数,符合Slater-Pauling规则。然后,在分析电子能带结构和态密度的基础上,探讨了自旋无带隙半导体与半金属性的根源。最后,声子谱和弹性常数计算结果表明所有M₂CoA型Heusler合金在晶格动力学和力学上均是稳定的。
- Heusler合金 /
- 第一性原理 /
- 自旋无带隙半导体 /
- 半金属 /
- Slater-Pauling规则
Abstract: The electronic structure and magnetic properties of the M₂ CoA type Heusler alloys Mn₂CoAl, Mn₂CoSi, Ti₂CoAl and Ti₂CoSi were systematically investigated using first-principles calculations based on the density functional theory. The results show that Mn₂CoAl is a ferrimagnetic spin gapless semiconductor; Mn₂CoSi and Ti₂CoAl are ferrimagnetic spin half-metals, while Ti₂CoSi is a ferromagnetic spin half-metal. The total spin magnetic moments of the M₂CoA type Heusler alloys are integers, obeying the Slater-Pauling rule. By analyzing the band structures and electronic density of states, the origin of spin gapless semiconductor as well as half-metal were revealed. The calculation results of phonon dispersion curves and elastic constants show that all the M₂CoA type Heusler alloys are stable in the lattice dynamics and mechanics.
- Heusler alloy /
- first-principles /
- spin gapless semiconductor /
- half-metal /
- Slater-Pauling rule

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