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

• Main Authors: Bedjaoui, Abdelhak, Allali, Djamel, Radjai, Missoum, Bouhemadou, Abdelmadjid, Essaoud, Saber Saad, Bin-Omran, Saad, Khenata, Rabah, Al-Douri, Yarub
• Format: Article
• Published: Elsevier 2024
• Subjects: Q Science (General); QC Physics
• Online Access: http://eprints.um.edu.my/45095/; https://doi.org/10.1016/j.ssc.2024.115532
• Institution: Universiti Malaya

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.