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<p>Using density functional theory combined with an effective Heisenberg model and classical Monte Carlo simulations, we investigate the structural, electronic, and magnetic properties of the tetragonal intermetallic compound CuMnSn. The compound is predicted to stabilize in an antiferromagnetic ground state analogous to that observed in CuMnAs, a prototypical antiferromagnetic spintronic material. The calculated electronic structure exhibits metallic behavior with multiple band crossings and nearly linear dispersions in the vicinity of the Fermi level, indicating a complex low-energy electronic structure. Inclusion of spin–orbit coupling introduces only small band splittings, preserving the overall character of the electronic states near the Fermi level. Classical Monte Carlo simulations yield a Néel temperature of approximately 329 K, suggesting robust antiferromagnetic ordering close to room temperature. The coexistence of stable antiferromagnetism and distinctive electronic features makes CuMnSn a promising candidate for antiferromagnetic spintronic applications.</p>

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Electronic Structure and Antiferromagnetism in Tetragonal CuMnSn

  • 期刊论文

  • 发表日期：

    2026年6月1日

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  • Thatshinashree P,
  • Uma Mahendra Kumar Koppolu

摘要

Using density functional theory combined with an effective Heisenberg model and classical Monte Carlo simulations, we investigate the structural, electronic, and magnetic properties of the tetragonal intermetallic compound CuMnSn. The compound is predicted to stabilize in an antiferromagnetic ground state analogous to that observed in CuMnAs, a prototypical antiferromagnetic spintronic material. The calculated electronic structure exhibits metallic behavior with multiple band crossings and nearly linear dispersions in the vicinity of the Fermi level, indicating a complex low-energy electronic structure. Inclusion of spin–orbit coupling introduces only small band splittings, preserving the overall character of the electronic states near the Fermi level. Classical Monte Carlo simulations yield a Néel temperature of approximately 329 K, suggesting robust antiferromagnetic ordering close to room temperature. The coexistence of stable antiferromagnetism and distinctive electronic features makes CuMnSn a promising candidate for antiferromagnetic spintronic applications.