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<p>The structural, electronic, vibrational, elastic and thermodynamic properties of Sc<i>X</i> (<i>X</i> = C, N, O) in the rock salt (NaCl, B1) structure were investigated using density functional theory (DFT) with Quantum ESPRESSO codes. The calculated lattice constants, electronic and elastic properties of ScC and ScN are in agreement with previous works, validating the approach. Phonon dispersion curves and density of states confirm their dynamic stability. Mechanical properties, including bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy ratio, sound velocity and Debye temperature, were analysed. The elastic constants satisfy Born stability criteria, confirming mechanical stability. The analysis of the directional dependence of elastic properties revealed that the compounds exhibit isotropic behaviour in linear compressibility but display anisotropic characteristics in Young’s modulus, shear modulus and Poisson’s ratio. The isothermal and isoentropic bulk moduli, their difference and the pressure derivative of the bulk modulus were examined from 0 to 800&#xa0;K. Thermodynamic properties, such as Helmholtz free energy, entropy, thermal energy, vibrational free energy, vibrational energy, thermal expansion, Grüneisen parameter and heat capacities, were studied over the same temperature range. Notably, ScO and the temperature-dependent mechanical and thermodynamic properties of these compounds were investigated for the first time.</p>

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First-principles study of electronic, vibrational, elastic and thermodynamic properties of Sc-X (X = C, N, O) compounds

  • 期刊论文

  • 发表日期：

    2026年4月2日

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  • S K Yadav,
  • S Dahal,
  • R Khadka,
  • B Guragain,
  • P Pokharel,
  • P Oli,
  • D Adhikari

摘要

The structural, electronic, vibrational, elastic and thermodynamic properties of ScX (X = C, N, O) in the rock salt (NaCl, B1) structure were investigated using density functional theory (DFT) with Quantum ESPRESSO codes. The calculated lattice constants, electronic and elastic properties of ScC and ScN are in agreement with previous works, validating the approach. Phonon dispersion curves and density of states confirm their dynamic stability. Mechanical properties, including bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy ratio, sound velocity and Debye temperature, were analysed. The elastic constants satisfy Born stability criteria, confirming mechanical stability. The analysis of the directional dependence of elastic properties revealed that the compounds exhibit isotropic behaviour in linear compressibility but display anisotropic characteristics in Young’s modulus, shear modulus and Poisson’s ratio. The isothermal and isoentropic bulk moduli, their difference and the pressure derivative of the bulk modulus were examined from 0 to 800 K. Thermodynamic properties, such as Helmholtz free energy, entropy, thermal energy, vibrational free energy, vibrational energy, thermal expansion, Grüneisen parameter and heat capacities, were studied over the same temperature range. Notably, ScO and the temperature-dependent mechanical and thermodynamic properties of these compounds were investigated for the first time.