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

Yong Li; Peng Xu; Xiaoming Zhang; Guodong Liu; Enke Liu; Lingwei Li

doi:10.1088/1674-1056/ab9739

Chinese Physics B, Volume. 29, Issue 8, (2020)

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

Yong Li¹, Peng Xu², Xiaoming Zhang³, Guodong Liu³, Enke Liu^4,5, and Lingwei Li^1,2、†

Author Affiliations

¹Institute of Advanced Magnetic Materials, School of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 3002, China

²Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819, China

³School of Materials Science and Engineering, Hebei University of Technology, Tianjin 0010, China

⁴Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

⁵Songshan Lake Materials Laboratory, Dongguan 23808, China

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Figures & Tables(11)

Fig. 1. (a) L2₁-type and (b) XA-type crystal structures of Cd₂MnTM (TM = Fe, Ni, Cu) compounds.

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Fig. 2. Calculated total energy as a function of lattice constant for (a) Cd₂MnFe, (b) Cd₂MnNi, and (c) Cd₂MnCu with L2₁-type and XA-type structures in FM, AFM, and NM states, respectively.

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Fig. 3. Calculated band structures of L2₁-type (a) Cd₂MnFe, (b) Cd₂MnNi, and (c) Cd₂MnCu at each equilibrium lattice constant.

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Fig. 4. Calculated total and partial density of states of L2₁-type (a) Cd₂MnFe, (b) Cd₂MnNi, and (c) Cd₂MnCu at each equilibrium lattice constant.

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Fig. 5. Calculated total and atomic magnetic moments of L2₁-type (a) Cd₂MnFe, (b) Cd₂MnNi, and (c) Cd₂MnCu as a function of the lattice constant.

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Fig. 6. ΔE as a function of the c/a ratio for Cd₂MnTM (TM = Fe, Ni, Cu). The zero point represents the energy of the austenite (c/a = 1).

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Fig. 7. ΔE as a function of c/a ratio for Cd₂MnFe with expansion/contraction of the unit cell volume. The zero point represents the energy of the austenite (c/a = 1). Inset: the relationship between ΔE and V_opt + x%V_opt.

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Fig. 8. (a) Calculated band structure of Cd₂MnFe with c/a = 1.41. (b) Calculated band structure of Cd₂MnNi with c/a = 1.33.

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Fig. 9. Calculated total and atomic magnetic moments of L2₁-type (a) Cd₂MnFe, (b) Cd₂MnNi, and (c) Cd₂MnCu as a function of c/a.

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Table 1. Crystal structure, equilibrium lattice constant (a), total and partial spin moments for Cd₂MnTM (TM = Fe, Ni, Cu) at equilibrium lattice constant.
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Table 1. Crystal structure, equilibrium lattice constant (a), total and partial spin moments for Cd₂MnTM (TM = Fe, Ni, Cu) at equilibrium lattice constant.
Compound Structure a/Å M_tot/μ_B M_Cd/μ_B M_TM/μ_B M_Mn/μ_B
Cd₂MnFe L2₁-type 6.49 6.36 0.02 2.72 3.61
Cd₂MnNi L2₁-type 6.44 3.95 0.02 0.19 3.72
Cd₂MnCu L2₁-type 6.51 3.82 0.03 0.01 3.76

Table 2. Energy difference ΔE between martensite and austenite, c/a ratio, total and partial magnetic moments of Cd₂MnTM (TM = Fe, Ni) in their martensitic phases.
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Table 2. Energy difference ΔE between martensite and austenite, c/a ratio, total and partial magnetic moments of Cd₂MnTM (TM = Fe, Ni) in their martensitic phases.
Compound ΔE/eV c/a M_tot/μ_B M_Cd/μ_B M_TM/μ_B M_Mn/μ_B
Cd₂MnFe −0.19 1.41 6.07 −0.03 2.62 3.51
Cd₂MnNi −0.04 1.33 4.17 0.03 0.34 3.77

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Yong Li, Peng Xu, Xiaoming Zhang, Guodong Liu, Enke Liu, Lingwei Li. Electronic structures, magnetic properties, and martensitic transformation in all-d-metal Heusler-like alloys Cd₂MnTM (TM = Fe, Ni, Cu)[J]. Chinese Physics B, 2020, 29(8):

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Paper Information

Received: Feb. 28, 2020

Accepted: --

Published Online: Apr. 29, 2021

The Author Email: Li Lingwei (lingwei@hdu.edu.cn)

DOI:10.1088/1674-1056/ab9739

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Crystal structure, equilibrium lattice constant (a), total and partial spin moments for Cd2MnTM (TM = Fe, Ni, Cu) at equilibrium lattice constant.

Table 1. Crystal structure, equilibrium lattice constant (a), total and partial spin moments for Cd2MnTM (TM = Fe, Ni, Cu) at equilibrium lattice constant.

Table 2. Energy difference ΔE between martensite and austenite, c/a ratio, total and partial magnetic moments of Cd2MnTM (TM = Fe, Ni) in their martensitic phases.

Table 2. Energy difference ΔE between martensite and austenite, c/a ratio, total and partial magnetic moments of Cd2MnTM (TM = Fe, Ni) in their martensitic phases.

Table 1. Crystal structure, equilibrium lattice constant (a), total and partial spin moments for Cd₂MnTM (TM = Fe, Ni, Cu) at equilibrium lattice constant.

Table 1. Crystal structure, equilibrium lattice constant (a), total and partial spin moments for Cd₂MnTM (TM = Fe, Ni, Cu) at equilibrium lattice constant.

Table 2. Energy difference ΔE between martensite and austenite, c/a ratio, total and partial magnetic moments of Cd₂MnTM (TM = Fe, Ni) in their martensitic phases.

Table 2. Energy difference ΔE between martensite and austenite, c/a ratio, total and partial magnetic moments of Cd₂MnTM (TM = Fe, Ni) in their martensitic phases.