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):
- Chinese Physics B
- Vol. 29, Issue 8, (2020)
Fig. 1. (a) L21-type and (b) XA -type crystal structures of Cd2MnTM (TM = Fe, Ni, Cu) compounds.
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.
Fig. 3. Calculated band structures of L21-type (a) Cd2MnFe, (b) Cd2MnNi, and (c) Cd2MnCu at each equilibrium lattice constant.
Fig. 4. Calculated total and partial density of states of L21-type (a) Cd2MnFe, (b) Cd2MnNi, and (c) Cd2MnCu at each equilibrium lattice constant.
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.
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).
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.
Fig. 8. (a) Calculated band structure of Cd2MnFe with c /a = 1.41. (b) Calculated band structure of Cd2MnNi with c /a = 1.33.
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 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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