Staff View: A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)

A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)

First-principles calculations employing the density functional theory full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L)/APW + lo) method were conducted to investigate the structural, electronic and optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K,...

Full description

Saved in:

Bibliographic Details
Main Authors:	Allali, Djamel, Abdelmadjid, Bouhemadou, Saber, Saad Essaoud, Bahri, Deghfel, Zerarga, Fares, Amari, Rabie, Radjai, Missoum, Bin-Omran, Saad, Rabah, Khenata, Al-Douri, Yarub
Format:	Article
Published:	Elsevier 2024
Subjects:	Q Science (General) QC Physics
Online Access:	http://eprints.um.edu.my/44719/ https://doi.org/10.1016/j.cocom.2023.e00876
Tags:	Add Tag No Tags, Be the first to tag this record!

id	my.um.eprints.44719
record_format	eprints
spelling	my.um.eprints.447192024-11-15T03:23:49Z http://eprints.um.edu.my/44719/ A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb) Allali, Djamel Abdelmadjid, Bouhemadou Saber, Saad Essaoud Bahri, Deghfel Zerarga, Fares Amari, Rabie Radjai, Missoum Bin-Omran, Saad Rabah, Khenata Al-Douri, Yarub Q Science (General) QC Physics First-principles calculations employing the density functional theory full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L)/APW + lo) method were conducted to investigate the structural, electronic and optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K, and Rb). The GGA-PBEsol and TB-mBJ functionals were employed to describe the exchange-correlation potential. The optimized lattice parameters and atomic positions obtained from the calculations exhibit good agreement with both theoretical predictions and experimental measurements. Various exchange-correlation functionals were employed to evaluate the electronic properties, revealing that the newly developed Tran–Blaha modified Becke–Johnson functional yields a significant improvement in the band gap value. All XAgO compounds under consideration are categorized as semiconductor materials where the band gap value decreases as the atomic size of the X element increases. The study also explored the total and site-projected l-decomposed densities of states. Additionally, the complex dielectric function, refractive index, extinction coefficient, reflectivity, and loss function spectra were calculated for the incident radiation polarized parallel to both the 100 and 001 crystalline directions. The interband transitions that contribute effectively to the observed peaks in the imaginary part of the dielectric function were identified. © 2023 Elsevier 2024 Article PeerReviewed Allali, Djamel and Abdelmadjid, Bouhemadou and Saber, Saad Essaoud and Bahri, Deghfel and Zerarga, Fares and Amari, Rabie and Radjai, Missoum and Bin-Omran, Saad and Rabah, Khenata and Al-Douri, Yarub (2024) A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb). Computational Condensed Matter, 38. e00876. ISSN 2352-2143, DOI https://doi.org/10.1016/j.cocom.2023.e00876 <https://doi.org/10.1016/j.cocom.2023.e00876>. https://doi.org/10.1016/j.cocom.2023.e00876 10.1016/j.cocom.2023.e00876
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	Q Science (General) QC Physics
spellingShingle	Q Science (General) QC Physics Allali, Djamel Abdelmadjid, Bouhemadou Saber, Saad Essaoud Bahri, Deghfel Zerarga, Fares Amari, Rabie Radjai, Missoum Bin-Omran, Saad Rabah, Khenata Al-Douri, Yarub A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
description	First-principles calculations employing the density functional theory full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L)/APW + lo) method were conducted to investigate the structural, electronic and optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K, and Rb). The GGA-PBEsol and TB-mBJ functionals were employed to describe the exchange-correlation potential. The optimized lattice parameters and atomic positions obtained from the calculations exhibit good agreement with both theoretical predictions and experimental measurements. Various exchange-correlation functionals were employed to evaluate the electronic properties, revealing that the newly developed Tran–Blaha modified Becke–Johnson functional yields a significant improvement in the band gap value. All XAgO compounds under consideration are categorized as semiconductor materials where the band gap value decreases as the atomic size of the X element increases. The study also explored the total and site-projected l-decomposed densities of states. Additionally, the complex dielectric function, refractive index, extinction coefficient, reflectivity, and loss function spectra were calculated for the incident radiation polarized parallel to both the 100 and 001 crystalline directions. The interband transitions that contribute effectively to the observed peaks in the imaginary part of the dielectric function were identified. © 2023
format	Article
author	Allali, Djamel Abdelmadjid, Bouhemadou Saber, Saad Essaoud Bahri, Deghfel Zerarga, Fares Amari, Rabie Radjai, Missoum Bin-Omran, Saad Rabah, Khenata Al-Douri, Yarub
author_facet	Allali, Djamel Abdelmadjid, Bouhemadou Saber, Saad Essaoud Bahri, Deghfel Zerarga, Fares Amari, Rabie Radjai, Missoum Bin-Omran, Saad Rabah, Khenata Al-Douri, Yarub
author_sort	Allali, Djamel
title	A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
title_short	A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
title_full	A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
title_fullStr	A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
title_full_unstemmed	A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
title_sort	first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds xago (x = li, na, k, rb)
publisher	Elsevier
publishDate	2024
url	http://eprints.um.edu.my/44719/ https://doi.org/10.1016/j.cocom.2023.e00876
_version_	1816130419072958464
score	13.244413

A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)

Similar Items