Radjai, Missoum and Saad Essaoud, Saber and Bouhemadou, Abdelmadjid and Allali, Djamel and Bedjaoui, Abdelhak and Bin-Omran, Saad and Khenata, Rabah and Al-Douri, Yarub (2024) Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework. Physica Scripta, 99 (6). 065917. ISSN 0031-8949, DOI https://doi.org/10.1088/1402-4896/ad418b.
Full text not available from this repository.Abstract
In this study, we employed the pseudopotential plane wave approach to examine the influence of the X atom (X = Be, Ca, or Sr) on the physical properties of isostructural chloroperovskites GaXCl3. The GGA-PBEsol functional was employed to simulate the exchange-correlation interactions. The computed equilibrium lattice parameters exhibit a high level of concordance with the existing theoretical findings. The cohesion energy and enthalpy of formation were computed to verify the energetic stability of the materials under consideration. The determined values of the single-crystal elastic constants (C-ij) indicate that GaBeCl3 remains mechanically stable up to a hydrostatic pressure of 18 GPa. Similarly, GaCaCl3 preserves its stability up to 5 GPa, while GaSrCl3 remains mechanically stable up to 1.25 GPa. The projected C-ij values were used to estimate several elastic moduli and related properties, including the shear and bulk moduli, sound wave speeds, Young's modulus, Poisson's ratio, and Debye temperature. The energy band structures of the studied compounds, as predicted by the HSE06 functional, demonstrate their wide bandgap semiconductor nature. Specifically, GaBeCl3 demonstrates an indirect bandgap of 3.828 eV, while GaCaCl3 reveals an indirect bandgap of 4.612 eV and GaSrCl3 has an indirect bandgap of 4.405 eV. The quasiharmonic Debye approach was employed to examine various thermal parameters, including the temperature dependence of the unit cell volume, bulk modulus, expansion coefficient, Debye temperature, isochoric and isobar heat capacities, Gr & uuml;neisen parameter, and entropy function. It has been shown that GaBeCl3 demonstrates a lower thermal expansion coefficient and a higher Debye temperature in comparison to GaCaCl3 and GaSrCl3.
| Item Type: | Article |
|---|---|
| Funders: | Deanship of Scientific Research, King Saud University https://doi.org/10.13039/501100011665 (RSP2024R82), King Saud University in Riyadh, Saudi Arabia |
| Uncontrolled Keywords: | chloroperovskites; ab initio calculations; structural parameters; elastic moduli; thermal characteristics |
| Subjects: | Q Science > QC Physics |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 26 Sep 2024 01:40 |
| Last Modified: | 26 Sep 2024 01:40 |
| URI: | http://eprints.um.edu.my/id/eprint/45198 |
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