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

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

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...

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Bibliographic Details
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
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Institution: Universiti Malaya

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http://eprints.um.edu.my/45198/
https://doi.org/10.1088/1402-4896/ad418b

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