Bedjaoui, Abdelhak and Allali, Djamel and Radjai, Missoum and Bouhemadou, Abdelmadjid and Essaoud, Saber Saad and Bin-Omran, Saad and Khenata, Rabah and Al-Douri, Yarub (2024) Ab initio predictions of pressure-dependent structural, elastic, and thermodynamic properties of GaMF<sub>3</sub> (M = Ca, and Sr) halide perovskites. Solid State Communications, 387. p. 115532. ISSN 0038-1098, DOI https://doi.org/10.1016/j.ssc.2024.115532.
Full text not available from this repository.Abstract
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.
| Item Type: | Article |
|---|---|
| Funders: | King Saud University |
| Uncontrolled Keywords: | Halide perovskites; First principle calculations; Elastic moduli; Thermodynamic properties; Pressure dependence |
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 17 Sep 2024 00:47 |
| Last Modified: | 17 Sep 2024 00:47 |
| URI: | http://eprints.um.edu.my/id/eprint/45095 |
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