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<p>An exhaustive investigation of the electronic structure and material properties of magnesite (MgCO<sub>3</sub>) has been conducted using first-principles computational methodologies. The lattice parameters, optical properties, mechanical properties, and vibrational modes of MgCO<sub>3</sub> under varying pressure conditions (0–120 GPa) were analyzed theoretically through density functional theory (DFT). A statistically significant correlation was observed between the simulated lattice constants and existing experimental and theoretical data. This work thoroughly evaluates the anisotropy of mechanical moduli by assessing elastic anisotropy indices and orientation-dependent variations in linear compressibility, including Young’s modulus, shear modulus, linear compressibility, and Poisson’s ratio. The calculated elastic constants and phonon dispersion relations confirm the mechanical and dynamic stability of MgCO<sub>3</sub> across the studied pressure range.</p>

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First-principles investigation of structural, elastic, and optical properties of MgCO3 under high pressure: implications for material stability and anisotropy

  • 期刊论文

  • 发表日期：

    2025年7月26日

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  • ShengHai Fan,
  • XueLin Zhang,
  • MingJun Liao,
  • LiCheng Ma,
  • YongYing Hong,
  • Wei Zhang,
  • QingYuan Liu,
  • HaiJun Hou,
  • HongLi Guo

摘要

An exhaustive investigation of the electronic structure and material properties of magnesite (MgCO3) has been conducted using first-principles computational methodologies. The lattice parameters, optical properties, mechanical properties, and vibrational modes of MgCO3 under varying pressure conditions (0–120 GPa) were analyzed theoretically through density functional theory (DFT). A statistically significant correlation was observed between the simulated lattice constants and existing experimental and theoretical data. This work thoroughly evaluates the anisotropy of mechanical moduli by assessing elastic anisotropy indices and orientation-dependent variations in linear compressibility, including Young’s modulus, shear modulus, linear compressibility, and Poisson’s ratio. The calculated elastic constants and phonon dispersion relations confirm the mechanical and dynamic stability of MgCO3 across the studied pressure range.