Scholarlink

<p>CaSnO<sub>3</sub>, a pseudocubic perovskite, exhibits significant pressure-dependent modifications in its structural, electronic, and vibrational properties. Using GGA-PBE, HSE06, and B3LYP functionals, we have systematically investigated its electronic structure, lattice dynamics, and thermodynamic properties under pressures ranging from 0&#xa0;GPa to 120&#xa0;GPa. The electronic bandgap increases from 3.8&#xa0;eV at ambient pressure to 6.6&#xa0;eV at 100&#xa0;GPa, coinciding with a structural phase transition from orthorhombic (<i>Pnma</i>) to rhombohedral (<i>P6</i><sub>3</sub>/<i>mmc</i>) symmetry near 100&#xa0;GPa. Lattice parameter evolution and bond length analyses indicate that octahedral tilting and distortions govern the material's pressure-dependent behavior. Anisotropic bond compression and polarization effects further drive bandgap widening. Phonon density of states and Raman spectra reveal significant frequency shifts under pressure, while the temperature-dependent heat capacity systematically decreases with compression. These findings deepen our understanding of the pressure effects in perovskite oxides, with implications for their applications in photocatalysis, energy generation, and storage.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Enhanced Insights into the Pressure-Driven Structural, Electronic, and Vibrational Properties of Pseudocubic Perovskite CaSnO3 via First-Principles Calculations

  • 期刊论文

  • 发表日期：

    2025年3月8日

查看全文
  • M. Naveed-Ul-Haq,
  • Shahzad Hussain

摘要

CaSnO3, a pseudocubic perovskite, exhibits significant pressure-dependent modifications in its structural, electronic, and vibrational properties. Using GGA-PBE, HSE06, and B3LYP functionals, we have systematically investigated its electronic structure, lattice dynamics, and thermodynamic properties under pressures ranging from 0 GPa to 120 GPa. The electronic bandgap increases from 3.8 eV at ambient pressure to 6.6 eV at 100 GPa, coinciding with a structural phase transition from orthorhombic (Pnma) to rhombohedral (P63/mmc) symmetry near 100 GPa. Lattice parameter evolution and bond length analyses indicate that octahedral tilting and distortions govern the material's pressure-dependent behavior. Anisotropic bond compression and polarization effects further drive bandgap widening. Phonon density of states and Raman spectra reveal significant frequency shifts under pressure, while the temperature-dependent heat capacity systematically decreases with compression. These findings deepen our understanding of the pressure effects in perovskite oxides, with implications for their applications in photocatalysis, energy generation, and storage.