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<p>This study investigated the impact of pressure on the crystalline structures, elastic properties, electronic and thermal characteristics of the compounds YRh<sub>2</sub>Ge<sub>2</sub> and LaRh<sub>2</sub>Ge<sub>2</sub> to deepen understanding of their fundamental features. We used pseudopotential plane-wave density functional theory to determine the best structural parameters that match experimental results and to examine how pressure, up to 18 GPa, affects crystal size, bond lengths, and the elastic properties of both single-crystal and polycrystalline forms of the studied compounds. Both materials remain elastically stable throughout this pressure range. Three-dimensional visualizations show that Young’s modulus, shear modulus, and linear compressibility vary significantly with the crystallographic directions. The energy band structure spectra and the analysis of the total and partial density of states distribution curves have proven the electronic metallic behavior of the compounds. The obtained thermodynamic properties of RRh<sub>2</sub>Ge<sub>2</sub> (R = Y, La) reveal that they possess low minimum thermal conductivities, moderate thermal expansion coefficients and moderate Debye temperatures, suggest that these materials may be promising candidates for thermal barrier coating applications.</p>

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First-Principles Investigation of Pressure-Induced Structural, Elastic, Electronic and Thermodynamic Properties of Germanide Compounds RRh2Ge2 (R = Y, La)

  • 期刊论文

  • 发表日期：

    2026年4月15日

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  • Fatima Zahraa Djilani,
  • Missoum Radjai,
  • Saber Saad Essaoud,
  • Abdelmadjid Bouhemadou

摘要

This study investigated the impact of pressure on the crystalline structures, elastic properties, electronic and thermal characteristics of the compounds YRh2Ge2 and LaRh2Ge2 to deepen understanding of their fundamental features. We used pseudopotential plane-wave density functional theory to determine the best structural parameters that match experimental results and to examine how pressure, up to 18 GPa, affects crystal size, bond lengths, and the elastic properties of both single-crystal and polycrystalline forms of the studied compounds. Both materials remain elastically stable throughout this pressure range. Three-dimensional visualizations show that Young’s modulus, shear modulus, and linear compressibility vary significantly with the crystallographic directions. The energy band structure spectra and the analysis of the total and partial density of states distribution curves have proven the electronic metallic behavior of the compounds. The obtained thermodynamic properties of RRh2Ge2 (R = Y, La) reveal that they possess low minimum thermal conductivities, moderate thermal expansion coefficients and moderate Debye temperatures, suggest that these materials may be promising candidates for thermal barrier coating applications.