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<p>This research combines Density Functional Theory calculations and equation of state modelling to explore how pressure affects the properties of TiO₂, ZnO, and Fe₂O₃ nanoparticles up to 25 GPa. Under pressure, the crystal structures compress, causing the atoms to pack together more tightly, and the overall volume decreases. Elastic constants, which indicate stiffness, increase with pressure, and the materials remain mechanically stable. Thermodynamic properties, such as the Debye temperature and thermal expansion, were derived using a quasi-harmonic approach, with Density Functional theory and equation of state results aligning quite well. Also, the energy band gaps narrowed as pressure increased, showcasing how pressure can be used to fine-tune electronic characteristics. Overall, good agreement between Density Function Theory, Equation of State, and experimental data supports the use of these nanomaterials in high-pressure optoelectronics and thermomechanics.</p>

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First-principles and equation of state investigation of pressure-tunable structural, mechanical, thermodynamic, and electronic properties of high-reflecting nano-metal oxides: insights into high-performance optoelectronic and energy applications

  • 期刊论文

  • 发表日期：

    2025年11月21日

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  • Abhay P. Srivastava,
  • Brijesh K. Pandey

摘要

This research combines Density Functional Theory calculations and equation of state modelling to explore how pressure affects the properties of TiO₂, ZnO, and Fe₂O₃ nanoparticles up to 25 GPa. Under pressure, the crystal structures compress, causing the atoms to pack together more tightly, and the overall volume decreases. Elastic constants, which indicate stiffness, increase with pressure, and the materials remain mechanically stable. Thermodynamic properties, such as the Debye temperature and thermal expansion, were derived using a quasi-harmonic approach, with Density Functional theory and equation of state results aligning quite well. Also, the energy band gaps narrowed as pressure increased, showcasing how pressure can be used to fine-tune electronic characteristics. Overall, good agreement between Density Function Theory, Equation of State, and experimental data supports the use of these nanomaterials in high-pressure optoelectronics and thermomechanics.