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Abstract <p>This study investigates the electronic, mechanical, and anisotropic properties of AZnF<sub>3</sub> perovskite compounds, where A is either Li, K, or Rb, using the full potential linearized augmented plane wave (FP-LAPW) method. The computed ground state structural parameters show strong agreement with existing data. The elastic constants under pressure confirm the mechanical stability of these materials according to the Born stability criteria. Among the compounds, RbZnF<sub>3</sub> exhibits the most ductile behavior, while LiZnF<sub>3</sub> demonstrates the highest shear stiffness and resistance to deformation. The study finds that increasing pressure enhances the ductility of these fluoroperovskites. Furthermore, the analysis highlights the pressure dependence of the elastic moduli and the overall anisotropic characteristics of the compounds.</p>

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Pressure Effects on Anisotropic Properties of Zn-Based Fluoroperovskite Compounds AZnF3 (A = Li, K, Rb): Ab Initio Investigation

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • A. Hadj Larbi,
  • A. Boulegane,
  • M. Maiza,
  • A. Hamam,
  • M. Hadjab,
  • A. Kassaa,
  • F. Bouzid

摘要

Abstract

This study investigates the electronic, mechanical, and anisotropic properties of AZnF3 perovskite compounds, where A is either Li, K, or Rb, using the full potential linearized augmented plane wave (FP-LAPW) method. The computed ground state structural parameters show strong agreement with existing data. The elastic constants under pressure confirm the mechanical stability of these materials according to the Born stability criteria. Among the compounds, RbZnF3 exhibits the most ductile behavior, while LiZnF3 demonstrates the highest shear stiffness and resistance to deformation. The study finds that increasing pressure enhances the ductility of these fluoroperovskites. Furthermore, the analysis highlights the pressure dependence of the elastic moduli and the overall anisotropic characteristics of the compounds.