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<p>We have conducted a comprehensive first-principles investigation of the electronic structure, elastic properties, lattice dynamics, thermodynamic behavior, and superconductivity of cerium carbide (CeC<sub>2</sub>). By employing both plane-wave pseudopotential and all-electron linearized augmented plane wave methods, we confirm the metallic nature of CeC<sub>2</sub> , with Ce-4f states playing a dominant role near the Fermi level. Elastic constant analysis indicates mechanical instability above 9.96 GPa, while temperature-dependent predictions of lattice parameters and bulk modulus exhibit strong agreement with experimental trends. Our thermodynamic calculations yield entropy values consistent with available data and confirm the dynamic stability of the structure, supported by the absence of imaginary phonon frequencies across the Brillouin zone. Moreover, analysis of the Eliashberg spectral function reveals that both cerium and carbon vibrations contribute significantly to the superconducting mechanism. The electron-phonon coupling constant (λ&#xa0;&lt;&#xa0;1) classifies CeC<sub>2</sub> as a weak-coupling Bardeen–Cooper–Schrieffer (BCS) superconductor. The calculated superconducting critical temperature agrees with experimental observations at zero pressure and is predicted to decrease under compression.</p>

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High-Pressure Insights into the Material Properties of Cerium Carbide

  • 期刊论文

  • 发表日期：

    2025年8月9日

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  • Souad Dilmi,
  • Djalel Mebarki,
  • Salima Saib,
  • Nadir Bouarissa

摘要

We have conducted a comprehensive first-principles investigation of the electronic structure, elastic properties, lattice dynamics, thermodynamic behavior, and superconductivity of cerium carbide (CeC2). By employing both plane-wave pseudopotential and all-electron linearized augmented plane wave methods, we confirm the metallic nature of CeC2 , with Ce-4f states playing a dominant role near the Fermi level. Elastic constant analysis indicates mechanical instability above 9.96 GPa, while temperature-dependent predictions of lattice parameters and bulk modulus exhibit strong agreement with experimental trends. Our thermodynamic calculations yield entropy values consistent with available data and confirm the dynamic stability of the structure, supported by the absence of imaginary phonon frequencies across the Brillouin zone. Moreover, analysis of the Eliashberg spectral function reveals that both cerium and carbon vibrations contribute significantly to the superconducting mechanism. The electron-phonon coupling constant (λ < 1) classifies CeC2 as a weak-coupling Bardeen–Cooper–Schrieffer (BCS) superconductor. The calculated superconducting critical temperature agrees with experimental observations at zero pressure and is predicted to decrease under compression.