Elastic and optical properties of sillenites: First principle calculations

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dc.contributor.authorKoc, Husnu
dc.contributor.authorPalaz, Selami
dc.contributor.authorSimsek, Sevket
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:28:01Z
dc.date.available2024-12-24T19:28:01Z
dc.date.issued2020
dc.departmentSiirt Üniversitesi
dc.description.abstractIn the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 have also been computed. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The band gap trend in Bi12MO20 can be understood from the nature of their electronic structures. The obtained electronic band structure for all Bi12MO20 compounds is semiconductor in nature. Similar to other oxides, there is a pronounced hybridization of electronic states between M-site cations and anions in Bi12MO20. Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions.
dc.identifier.doi10.1080/00150193.2020.1713354
dc.identifier.endpage104
dc.identifier.issn0015-0193
dc.identifier.issn1563-5112
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85083485154
dc.identifier.scopusqualityQ4
dc.identifier.startpage98
dc.identifier.urihttps://doi.org/10.1080/00150193.2020.1713354
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6889
dc.identifier.volume557
dc.identifier.wosWOS:000526425600011
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofFerroelectrics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectab initio calculation
dc.subjectelectronic structure
dc.subjectmechanical properties
dc.subjectoptical properties
dc.titleElastic and optical properties of sillenites: First principle calculations
dc.typeArticle

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