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<p>In this study, we investigate the structural, electronic, mechanical, and optical properties of CaZrO<sub>3</sub> and LaZrO<sub>3</sub> perovskites to evaluate their potential in advanced functional materials. Our first-principles calculations reveal a striking contrast in electronic band dispersion: LaZrO<sub>3</sub> exhibits broader band curvature and higher density of states near the conduction band edge, indicating enhanced carrier excitation, while CaZrO<sub>3</sub> shows flatter bands that suggest heavier charge carriers and improved dielectric isolation. Partial density of states (PDOS) analysis attributes these differences to the role of A-site cation substitution, with La<sup>3+</sup> contributing significantly to conduction band activity. Mechanically, CaZrO<sub>3</sub> is stiffer and more covalent, favoring applications requiring structural robustness, whereas LaZrO<sub>3</sub> demonstrates superior ductility and ionic bonding character. Optically, LaZrO<sub>3</sub> shows higher refractive indices, broader absorption across the UV range, and more pronounced plasmonic features, positioning it as a prime candidate for optoelectronic and dielectric applications. Furthermore, thermoelectric assessments of CaZrO<sub>3</sub> highlight stronger power-factor and Seebeck coefficient, underlining its promise for energy conversion technologies. These findings underscore the versatility of A-site engineering in tuning perovskite performance for targeted applications.</p>

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Tailoring Zr-based perovskites through a-site substitution: a first-principles investigation of CaZrO3 and LaZrO3

  • 期刊论文

  • 发表日期：

    2025年10月9日

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  • Muhammad Uzair,
  • Ayesha Nawab,
  • Asim Sajjad,
  • Nourreddine Sfina,
  • Vineet Tirth,
  • Ali Algahtani,
  • Wafa Mohammed Almalki,
  • Hamza Rekab-Djabri,
  • Mian Mateen Ullah,
  • Mudasser Husain,
  • Muneeb Ur Rahman,
  • Nasir Rahman

摘要

In this study, we investigate the structural, electronic, mechanical, and optical properties of CaZrO3 and LaZrO3 perovskites to evaluate their potential in advanced functional materials. Our first-principles calculations reveal a striking contrast in electronic band dispersion: LaZrO3 exhibits broader band curvature and higher density of states near the conduction band edge, indicating enhanced carrier excitation, while CaZrO3 shows flatter bands that suggest heavier charge carriers and improved dielectric isolation. Partial density of states (PDOS) analysis attributes these differences to the role of A-site cation substitution, with La3+ contributing significantly to conduction band activity. Mechanically, CaZrO3 is stiffer and more covalent, favoring applications requiring structural robustness, whereas LaZrO3 demonstrates superior ductility and ionic bonding character. Optically, LaZrO3 shows higher refractive indices, broader absorption across the UV range, and more pronounced plasmonic features, positioning it as a prime candidate for optoelectronic and dielectric applications. Furthermore, thermoelectric assessments of CaZrO3 highlight stronger power-factor and Seebeck coefficient, underlining its promise for energy conversion technologies. These findings underscore the versatility of A-site engineering in tuning perovskite performance for targeted applications.