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Chin. Phys. B, 2020, Vol. 29(8): 087101    DOI: 10.1088/1674-1056/ab9739

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
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 μB) is obviously larger than that of Cd2MnNi (3.95 μB) and Cd2MnCu (3.82 μB). 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.
Keywords:  all-d-metal Heusler-like alloys      electronic structures      magnetic properties      martensitic transformation  
Received:  28 February 2020      Revised:  07 May 2020      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  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)  
Fund: 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).
Corresponding Authors:  Lingwei Li     E-mail:

Cite this article: 

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) 2020 Chin. Phys. B 29 087101

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