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dc.contributor.authorAllali, Djamel
dc.contributor.authorAbdelmadjid, Bouhemadou
dc.contributor.authorSaber, Saad Essaoud
dc.contributor.authorBahri, Deghfel
dc.contributor.authorZerarga, Fares
dc.contributor.authorAmari, Rabie
dc.contributor.authorRadjai, Missoum
dc.contributor.authorBin-Omran, Saad
dc.contributor.authorRabah, Khenata
dc.contributor.authorAl-Douri, Yarub
dc.date.accessioned2024-01-26T09:12:02Z
dc.date.available2024-01-26T09:12:02Z
dc.date.issued2024en_US
dc.identifier.citationAllali, D., Abdelmadjid, B., Saber, S. E., Bahri, D., Zerarga, F., Amari, R., ... & Al-Douri, Y. (2023). A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X= Li, Na, K, Rb). Computational Condensed Matter, e00876.en_US
dc.identifier.issn2352-2143
dc.identifier.urihttps://hdl.handle.net/20.500.12960/1568
dc.description.abstractFirst-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.en_US
dc.language.isoengen_US
dc.publisherElsevier B.V.en_US
dc.relation.ispartofComputational Condensed Matteren_US
dc.relation.isversionof10.1016/j.cocom.2023.e00876en_US
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.subjectAg-based oxidesen_US
dc.subjectElectronic structureen_US
dc.subjectFirst-principles calculationen_US
dc.subjectOptical functionsen_US
dc.subjectStructural parametersen_US
dc.titleA first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)en_US
dc.typearticleen_US
dc.departmentMühendislik Fakültesi, Makine Mühendisliği Bölümüen_US
dc.contributor.institutionauthorAl-Douri, Yarub
dc.identifier.volume38en_US
dc.identifier.startpage1en_US
dc.identifier.endpage12en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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