Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework

• Main Authors: Radjai, Missoum, Saad Essaoud, Saber, Bouhemadou, Abdelmadjid, Allali, Djamel, Bedjaoui, Abdelhak, Bin-Omran, Saad, Khenata, Rabah, Al-Douri, Yarub
• Format: Article
• Published: IOP Publishing 2024
• Subjects: QC Physics
• Online Access: http://eprints.um.edu.my/45198/; https://doi.org/10.1088/1402-4896/ad418b
• Institution: Universiti Malaya

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 e...