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<p>This study investigates the structural, electronic, vibrational, and mechanical properties of cubic InTe using density functional theory and density functional perturbation theory. The results reveal the metallic character of cubic InTe, as indicated by its electronic structure and density of states. The dynamic stability of the material is confirmed by phonon dispersion analysis, with no imaginary frequencies observed. The Debye temperature (172.276&#xa0;K) and melting temperature (1092.832&#xa0;K) suggest excellent thermal resistance. A shear modulus of 18.20&#xa0;GPa, Poisson’s ratio of 0.343, and Pugh’s ratio (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(B/G\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>B</mi> <mo stretchy="false">/</mo> <mi>G</mi> </mrow> </math></EquationSource> </InlineEquation>) of 2.87 support mechanical stability and indicate ductility. Isotropic dielectric properties, with Born effective charges of −3.768 for both In and Te atoms, highlight potential ferroelectric applications. These findings emphasize InTe’s suitability for electronic and construction applications.</p>

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First-Principles Investigation of the Structural, Electronic, Vibrational, Elastic, and Piezoelectric Properties of Bulk InTe

  • 期刊论文

  • 发表日期：

    2025年5月28日

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  • Mounaim Bencheikh,
  • Zakariae Darhi,
  • Larbi El Farh

摘要

This study investigates the structural, electronic, vibrational, and mechanical properties of cubic InTe using density functional theory and density functional perturbation theory. The results reveal the metallic character of cubic InTe, as indicated by its electronic structure and density of states. The dynamic stability of the material is confirmed by phonon dispersion analysis, with no imaginary frequencies observed. The Debye temperature (172.276 K) and melting temperature (1092.832 K) suggest excellent thermal resistance. A shear modulus of 18.20 GPa, Poisson’s ratio of 0.343, and Pugh’s ratio ( \(B/G\) B / G ) of 2.87 support mechanical stability and indicate ductility. Isotropic dielectric properties, with Born effective charges of −3.768 for both In and Te atoms, highlight potential ferroelectric applications. These findings emphasize InTe’s suitability for electronic and construction applications.