Abstract
The configurations of L21 and XA for Heusler alloys Mn2OsSb and Mn2PtSb were studied and the corresponding cubic phase equilibrium lattice constants were determined. The results show that the XA-type Mn2OsSb and L21-type Mn2PtSb are their cubic ground states, repectively. The calculated elastic constants and drawn three-dimensional Young’s modulus indicate these cubic phase has stable mechanical properties and elastic anisotropy. When the tetragonal deformation is considered, it is found that the tetragonal L21-type structure of Mn2PtSb can further reduce the total energy with respect to the cubic phase, while XA-type structure of Mn2OsSb is still the most stable configuration. The electronic structures show that the cubic XA configuration of Mn2OsSb of present half-metallic characteristics, and the total magnetic moment per molecular unit meets the Slater–Pauling rule.
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Funding
This work is supported by Program for Science and Technology Innovation Team in Colleges of Hubei Province (no. T2021012), the Hubei Key Laboratory of Critical Materials of New Energy Vehicles (Hubei University of Automotive Technology, no. QCCLSZK2021A04), and Doctoral Scientific Research Foundation of Hubei University of Automotive Technology (No. BK201804).
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Yu, Q., Huang, H.M., Xue, S.T. et al. Structural Configuration and Phase Stability in Heusler Alloys Mn2YSb (Y = Os, Pt). Phys. Metals Metallogr. 123, 1335–1342 (2022). https://doi.org/10.1134/S0031918X21100768
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DOI: https://doi.org/10.1134/S0031918X21100768