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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 μB) is obviously larger than that of Cd2MnNi (3.95 μB) and Cd2MnCu (3.82 μB).The large negative energy differences (AE) 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.
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篇名 Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM (TM =Fe, Ni, Cu)
来源期刊 中国物理B(英文版) 学科
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年,卷(期) 2020,(8) 所属期刊栏目 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC,AND OPTICAL PROPERTIES
研究方向 页码范围 459-465
页数 7页 分类号
字数 语种 英文
DOI 10.1088/1674-1056/ab9739
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中国物理B(英文版)
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1674-1056
11-5639/O4
北京市中关村中国科学院物理研究所内
eng
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17050
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