Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM(TM=Fe, Ni, Cu)

doi:10.1088/1674-1056/ab9739

中国物理B ›› 2020, Vol. 29 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/ab9739

• SPECIAL TOPIC—Ultracold atom and its application in precision measurement • 上一篇下一篇

Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM(TM=Fe, Ni, Cu)

Yong Li(李勇), Peng Xu(徐鹏), Xiaoming Zhang(张小明), Guodong Liu(刘国栋), Enke Liu(刘恩克), Lingwei Li(李领伟)

1 Institute of Advanced Magnetic Materials, School of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China;
2 Key Laboratory of Electromagnetic Processing of Materials(Ministry of Education), Northeastern University, Shenyang 110819, China;
3 School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;
4 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
5 Songshan Lake Materials Laboratory, Dongguan 523808, China

收稿日期:2020-02-28 修回日期:2020-05-07 出版日期:2020-08-05 发布日期:2020-08-05
通讯作者: Lingwei Li E-mail:lingwei@hdu.edu.cn
基金资助:
Project supported by the Natural Science Foundation of Zhejiang Province, China (Grant No. LQ19E010006), the National Natural Science Foundation of China (Grant Nos. 51671048 and 91963123), the Ten Thousand Talents Plan of Zhejiang Province, China (Grant No. 2018R52003), and the Fundamental Research Funds for the Provincial University of Zhejiang Province, China (Grant No. GK199900X022).

Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM(TM=Fe, Ni, Cu)

Yong Li(李勇)¹, Peng Xu(徐鹏)², Xiaoming Zhang(张小明)³, Guodong Liu(刘国栋)³, Enke Liu(刘恩克)^4,5, Lingwei Li(李领伟)^1,2

1 Institute of Advanced Magnetic Materials, School of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310012, China;
2 Key Laboratory of Electromagnetic Processing of Materials(Ministry of Education), Northeastern University, Shenyang 110819, China;
3 School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;
4 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
5 Songshan Lake Materials Laboratory, Dongguan 523808, China

Received:2020-02-28 Revised:2020-05-07 Online:2020-08-05 Published:2020-08-05
Contact: Lingwei Li E-mail:lingwei@hdu.edu.cn
Supported by:
Project supported by the Natural Science Foundation of Zhejiang Province, China (Grant No. LQ19E010006), the National Natural Science Foundation of China (Grant Nos. 51671048 and 91963123), the Ten Thousand Talents Plan of Zhejiang Province, China (Grant No. 2018R52003), and the Fundamental Research Funds for the Provincial University of Zhejiang Province, China (Grant No. GK199900X022).

摘要/Abstract

摘要： The electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM (TM=Fe, Ni, Cu) were investigated by the first-principles calculations based on density-functional theory. The results indicate that all three alloys are stabilized in the ferromagnetic L2₁-type structure. The total magnetic moments mainly come from Mn and Fe atoms for Cd₂MnFe, whereas, only from Mn atoms for Cd₂MnNi and Cd₂MnCu. The magnetic moment at equilibrium lattice constant of Cd₂MnFe (6.36 μ_B) is obviously larger than that of Cd₂MnNi (3.95 μ_B) and Cd₂MnCu (3.82 μ_B). The large negative energy differences (ΔE) between martensite and austenite in Cd₂MnFe and Cd₂MnNi under tetragonal distortion and different uniform strains indicate the possible occurrence of ferromagnetic martensitic transformation (FMMT). The minimum total energies in martensitic phase are located with the c/a ratios of 1.41 and 1.33 for Cd₂MnFe and Cd₂MnNi, respectively. The total moments in martensitic state still maintain large values compared with those in cubic state. The study is useful to find the new all-d-metal Heusler alloys with FMMT.

关键词: all-d-metal Heusler-like alloys, electronic structures, magnetic properties, martensitic transformation

Abstract: The electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM (TM=Fe, Ni, Cu) were investigated by the first-principles calculations based on density-functional theory. The results indicate that all three alloys are stabilized in the ferromagnetic L2₁-type structure. The total magnetic moments mainly come from Mn and Fe atoms for Cd₂MnFe, whereas, only from Mn atoms for Cd₂MnNi and Cd₂MnCu. The magnetic moment at equilibrium lattice constant of Cd₂MnFe (6.36 μ_B) is obviously larger than that of Cd₂MnNi (3.95 μ_B) and Cd₂MnCu (3.82 μ_B). The large negative energy differences (ΔE) between martensite and austenite in Cd₂MnFe and Cd₂MnNi under tetragonal distortion and different uniform strains indicate the possible occurrence of ferromagnetic martensitic transformation (FMMT). The minimum total energies in martensitic phase are located with the c/a ratios of 1.41 and 1.33 for Cd₂MnFe and Cd₂MnNi, respectively. The total moments in martensitic state still maintain large values compared with those in cubic state. The study is useful to find the new all-d-metal Heusler alloys with FMMT.

Key words: all-d-metal Heusler-like alloys, electronic structures, magnetic properties, martensitic transformation

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

31.15.A- (Ab initio calculations) 71.20.-b (Electron density of states and band structure of crystalline solids) 75.20.En (Metals and alloys)

李勇, 徐鹏, 张小明, 刘国栋, 刘恩克, 李领伟. Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM(TM=Fe, Ni, Cu)[J]. 中国物理B, 2020, 29(8): 87101-087101.

Yong Li(李勇), Peng Xu(徐鹏), Xiaoming Zhang(张小明), Guodong Liu(刘国栋), Enke Liu(刘恩克), Lingwei Li(李领伟). Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM(TM=Fe, Ni, Cu)[J]. Chin. Phys. B, 2020, 29(8): 87101-087101.

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Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM(TM=Fe, Ni, Cu)

Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM(TM=Fe, Ni, Cu)

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