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<p>The pressure-dependent multifunctional behavior of cubic SrZrO₃ has been studied using density functional theory (DFT) over a wide hydrostatic pressure range of 0–100 GPa. Whereas previous DFT studies have mainly focused on equilibrium structural, elastic, or electronic properties, we provide the best first-principles treatment by investigating structural, mechanical, dynamical, thermodynamic, electronic, optical, and thermoelectric properties simultaneously within a unified computational approach. Structural optimization was performed using the GGA-PBE functional, and the screened hybrid PBE(GGA) functional was used to improve predictions of electronic and optical properties. The optimized structure agrees very well with the experimental and theoretical data, with a lattice constant of 3.905&#xa0;Å and a bulk modulus of 176 GPa. Under compression, the bulk modulus of the structure increases significantly from 176 to 460 GPa, and the Debye temperature increases from 458 to 789&#xa0;K. The phonon dispersion calculations clearly show the dynamical stability of the cubic phase over the pressure range under consideration, with no imaginary frequencies. The PBE(GGA) calculations indicate an indirect band gap of 3.65&#xa0;eV, while the optical analysis shows ultraviolet absorption and a change in dielectric response under pressure. Thermoelectric calculations also show that the electrical transport and energy conversion are enhanced under pressure. These results confirm the direct relationship among the pressure-induced structural evolution of SrZrO₃, phonon stability, electronic structure, optical response, and thermoelectric performance, and provide new theoretical insights into the multifunctional behavior of SrZrO₃ under high pressure. The study will be useful for the design of oxide perovskites for thermal barrier coatings, solid oxide fuel cells, dielectric devices, ultraviolet optoelectronics, and other applications.</p>

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Multifunctional response of SrZrO₃ under extreme compression: structural, phonon, optical, and thermoelectric insights

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Abhay P. Srivastava,
  • Brijesh K. Pandey,
  • Saurav Mishra

摘要

The pressure-dependent multifunctional behavior of cubic SrZrO₃ has been studied using density functional theory (DFT) over a wide hydrostatic pressure range of 0–100 GPa. Whereas previous DFT studies have mainly focused on equilibrium structural, elastic, or electronic properties, we provide the best first-principles treatment by investigating structural, mechanical, dynamical, thermodynamic, electronic, optical, and thermoelectric properties simultaneously within a unified computational approach. Structural optimization was performed using the GGA-PBE functional, and the screened hybrid PBE(GGA) functional was used to improve predictions of electronic and optical properties. The optimized structure agrees very well with the experimental and theoretical data, with a lattice constant of 3.905 Å and a bulk modulus of 176 GPa. Under compression, the bulk modulus of the structure increases significantly from 176 to 460 GPa, and the Debye temperature increases from 458 to 789 K. The phonon dispersion calculations clearly show the dynamical stability of the cubic phase over the pressure range under consideration, with no imaginary frequencies. The PBE(GGA) calculations indicate an indirect band gap of 3.65 eV, while the optical analysis shows ultraviolet absorption and a change in dielectric response under pressure. Thermoelectric calculations also show that the electrical transport and energy conversion are enhanced under pressure. These results confirm the direct relationship among the pressure-induced structural evolution of SrZrO₃, phonon stability, electronic structure, optical response, and thermoelectric performance, and provide new theoretical insights into the multifunctional behavior of SrZrO₃ under high pressure. The study will be useful for the design of oxide perovskites for thermal barrier coatings, solid oxide fuel cells, dielectric devices, ultraviolet optoelectronics, and other applications.