Band Structure and Optical Properties of BiOCl: Density Functional Calculation

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dc.contributor.authorKoc, Husnu
dc.contributor.authorAkkus, Harun
dc.contributor.authorMamedov, Amirullah M.
dc.date.accessioned2024-12-24T19:33:20Z
dc.date.available2024-12-24T19:33:20Z
dc.date.issued2012
dc.departmentSiirt Üniversitesi
dc.description.abstractThe electronic band structures, density of states (DOS) and optical properties of BiOCl Crystal are investigated using the density functional theory under the local density approximation (LDA). The obtained electronic band structure show that BiOCl crystal has an indirect forbidden band gap of 2.45 eV. The structural optimization for BiOCl has been performed using the LDA. The result of the structure optimization of BiOCl have been compared with the experimental results and have been found to be in good agreement with these results. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valence electrons and the effective optical dielectric constant are calculated.
dc.identifier.endpage17
dc.identifier.issn2147-1762
dc.identifier.issue1
dc.identifier.scopus2-s2.0-84856568133
dc.identifier.scopusqualityQ2
dc.identifier.startpage9
dc.identifier.urihttps://hdl.handle.net/20.500.12604/8095
dc.identifier.volume25
dc.identifier.wosWOS:000421134600002
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherGazi Univ
dc.relation.ispartofGazi University Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectBiOCl
dc.subjectAb-inito
dc.subjectband structure
dc.subjectoptical properties
dc.titleBand Structure and Optical Properties of BiOCl: Density Functional Calculation
dc.typeArticle

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