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<p>This study provides a first-principles investigation of half-Heusler CrMnSb to understand its fully compensated ferrimagnetic characteristics. CrMnSb having a valence electron count (VEC) of 18, has been found to exhibit half-metallic compensated ferrimagnetic character instead of the expected nonmagnetic semiconducting ground state. As half-Heusler system with VEC = 18 is not known to exhibit magnetic properties, we have investigated the details of the electronic and magnetic properties of CrMnSb using a combination of density functional theory and Green’s function-based multiple-scattering theory. We show that half-metallic fully compensated ferrimagnetic ground state originates due to localized sublattice moments, resulting from antiparallel alignment between Cr and Mn sublattices. Furthermore, we investigate the microscopic origin of spin alignments in Mn and Cr, which ultimately enforces half-metallic ferrimagnetism, despite ideal 18 valence electron count in the compound.</p>

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Half-metallicity and compensated ferrimagnetism in half-Heusler CrMnSb: Insights from First principles method

  • 期刊论文

  • 发表日期：

    2025年10月29日

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  • Himanshu Joshi,
  • Shradhanjali Dewan,
  • Lalrin Kima,
  • Aldrin Lalremtluanga,
  • Homnath Luitel,
  • K. C. Bhamu,
  • D. P. Rai

摘要

This study provides a first-principles investigation of half-Heusler CrMnSb to understand its fully compensated ferrimagnetic characteristics. CrMnSb having a valence electron count (VEC) of 18, has been found to exhibit half-metallic compensated ferrimagnetic character instead of the expected nonmagnetic semiconducting ground state. As half-Heusler system with VEC = 18 is not known to exhibit magnetic properties, we have investigated the details of the electronic and magnetic properties of CrMnSb using a combination of density functional theory and Green’s function-based multiple-scattering theory. We show that half-metallic fully compensated ferrimagnetic ground state originates due to localized sublattice moments, resulting from antiparallel alignment between Cr and Mn sublattices. Furthermore, we investigate the microscopic origin of spin alignments in Mn and Cr, which ultimately enforces half-metallic ferrimagnetism, despite ideal 18 valence electron count in the compound.