Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of GaMF3 (M = Ca, and Sr) halide perovskites

• Published in: Solid state communications 2024-09, Vol.387, p.115532, Article 115532
• Main Authors: Bedjaoui, Abdelhak, Allali, Djamel, Radjai, Missoum, Bouhemadou, Abdelmadjid, Saad Essaoud, Saber, Bin-Omran, Saad, Khenata, Rabah, Al-Douri, Yarub
• Format: Article
• Language: English
• Subjects: Elastic moduli; First principle calculations; Halide perovskites; Pressure dependence; Thermodynamic properties
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2024.115532

The structural, elastic, and thermodynamic characteristics of the GaCaF3 and GaSrF3 halide perovskites have been predicted for the first time, using ab initio pseudopotential plane wave calculations. The equilibrium lattice parameters are in good agreement with previously documented results. Both compounds exhibit substantial thermodynamic and mechanical stability. The single-crystal and polycrystalline elastic properties and related properties have been examined. GaCaF3 exhibits higher hardness than GaSrF3. The temperature dependence of the lattice parameter, bulk modulus, volume thermal expansion coefficient, heat capacity, and Debye temperature, have been computed using ab initio calculations combined with the quasi-harmonic Debye model. •With density functional theory (DFT) to study properties GaCaF3 and GaSrF3 halide perovskite compounds.•Both materials are thermodynamically and mechanically stable, and have a ductile nature.•GaCaF3 is harder than GaSrF3.•Both crystals exhibit noticeable elastic anisotropy.•Temperature dependence of some physical parameters is successfully determined through the quasi-harmonic Debye model.