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First-principles prediction of altermagnetism in transition metal graphite intercalation compounds

Weida Fu,G. Zhao,Tao Hu,Wencai Yi,Hui Zhang,A. Stroppa,Wei Ren,Zhongming Ren

Published 2025 in Unknown venue

ABSTRACT

We report the emergence of altermagnetism, a magnetic phase characterized by the coexistence of compensated spin ordering and momentum-dependent spin splitting, in graphite intercalation compounds (GICs), a prototypical material system long investigated for its tunable electronic and structural properties. Through first-principles calculations, we demonstrate that vanadium-intercalated stage-1 graphite compounds, exhibit inherent altermagnetic properties. The hexagonal crystal system and antiferromagnetic ordering of V atoms generate a magnetic space group that enforces alternating spin polarization in momentum space while maintaining zero net magnetization. The calculated band structure reveals robust altermagnetic signatures: along the high-symmetry direction, we observe a pronounced spin splitting of ~270 meV with alternating spin polarization. Crucially, the spin splitting exhibits minimal sensitivity to spin-orbit coupling (SOC) effect, highlighting the dominance of exchange interactions over relativistic effects. From Monte Carlo simulations, we predict a magnetic transition temperature ($T_m$ ) of ~228 K, indicating stable magnetic ordering above liquid nitrogen temperatures. The combination of symmetry-protected spin textures, SOC-independent splitting, and elevated $T_m$ temperature makes V-GICs as a promising candidate for spintronic applications, particularly for zero-field spin-polarized current generation and topologically robust spin transport. As the first demonstration of carbon-based alternating magnetic systems, this work offers a design paradigm for engineering spin-polarized quantum states governed by crystalline symmetry constraints.

PUBLICATION RECORD

  • Publication year

    2025

  • Venue

    Unknown venue

  • Publication date

    2025-06-23

  • Fields of study

    Materials Science, Physics

  • Identifiers
    arXiv 2506.18353
  • External record

    Open on Semantic Scholar

  • Source metadata

    Semantic Scholar

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