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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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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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spelling	my.um.eprints.451982024-09-26T01:40:15Z http://eprints.um.edu.my/45198/ Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework Radjai, Missoum Saad Essaoud, Saber Bouhemadou, Abdelmadjid Allali, Djamel Bedjaoui, Abdelhak Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub QC Physics 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. IOP Publishing 2024-06 Article PeerReviewed 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 <https://doi.org/10.1088/1402-4896/ad418b>. https://doi.org/10.1088/1402-4896/ad418b 10.1088/1402-4896/ad418b
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	QC Physics
spellingShingle	QC Physics Radjai, Missoum Saad Essaoud, Saber Bouhemadou, Abdelmadjid Allali, Djamel Bedjaoui, Abdelhak Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
description	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.
format	Article
author	Radjai, Missoum Saad Essaoud, Saber Bouhemadou, Abdelmadjid Allali, Djamel Bedjaoui, Abdelhak Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub
author_facet	Radjai, Missoum Saad Essaoud, Saber Bouhemadou, Abdelmadjid Allali, Djamel Bedjaoui, Abdelhak Bin-Omran, Saad Khenata, Rabah Al-Douri, Yarub
author_sort	Radjai, Missoum
title	Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
title_short	Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
title_full	Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
title_fullStr	Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
title_full_unstemmed	Computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites GaXCl3 (X = Be, Ca, or Sr) using DFT framework
title_sort	computational investigation of the structural, elastic, electronic, and thermodynamic properties of chloroperovskites gaxcl3 (x = be, ca, or sr) using dft framework
publisher	IOP Publishing
publishDate	2024
url	http://eprints.um.edu.my/45198/ https://doi.org/10.1088/1402-4896/ad418b
_version_	1811682101345386496
score	13.211869

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

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