First principle calculations of structural, electronic, and optical properties of XSnO3 (X: Ca, Mg, Sr) perovskite oxides

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dc.authoridSahnoun, Mohammed/0000-0001-5200-0254
dc.contributor.authorLarbi, Rekia
dc.contributor.authorCandan, Ilhan
dc.contributor.authorCakmak, Azad
dc.contributor.authorSahnoun, Omar
dc.contributor.authorSahnoun, Mohamed
dc.date.accessioned2025-02-22T14:08:54Z
dc.date.available2025-02-22T14:08:54Z
dc.date.issued2025
dc.departmentDicle Üniversitesien_US
dc.description.abstractThe perovskite oxides XSnO3 have garnered significant attention due to their potential applications in various fields, including electronics, photonics, and renewable energy technologies. This study presents a comprehensive theoretical investigation of the structural, electronic, and optical properties of XSnO3 (X: Ca, Mg, Sr) compounds with density functional theory based on the full potential linearized augmented plane wave method. Our analysis begins with thoroughly examining the structural stability and lattice parameters of XSnO3 compounds, revealing their robust perovskite crystal structures. These compounds' lattice constants, total energy, bulk modulus, and cohesive energy were determined. Subsequently, we delve into the electronic properties of XSnO3, elucidating their electronic band structures, density of states, and charge densities. The studied compounds are indirect bandgap semiconductors having band gaps in the visible range. Furthermore, our investigation extends to the optical properties of XSnO3, encompassing absorption spectra, refractive indices, energy loss function, reflectivity, extinction coefficient, and dielectric functions across a wide range of wavelengths. Overall, the excellent optical properties of these compounds make them suitable for optoelectronic applications.en_US
dc.identifier.doi10.1088/1361-648X/ad9805
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.issue7en_US
dc.identifier.pmid39602880en_US
dc.identifier.scopus2-s2.0-85212003151en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/1361-648X/ad9805
dc.identifier.urihttps://hdl.handle.net/11468/29706
dc.identifier.volume37en_US
dc.identifier.wosWOS:001372295100001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofJournal of Physics-Condensed Matteren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmzKA_WOS_20250222
dc.subjectDFTen_US
dc.subjectperovskite oxidesen_US
dc.subjectXSnO3en_US
dc.subjectdensity of statesen_US
dc.titleFirst principle calculations of structural, electronic, and optical properties of XSnO3 (X: Ca, Mg, Sr) perovskite oxidesen_US
dc.typeArticleen_US

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