Elastic and optical properties of sillenites: First principle calculations

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buir.contributor.authorMamedov, Amirullah M.
buir.contributor.authorÖzbay, Ekmel
buir.contributor.orcidÖzbay, Ekmel|0000-0003-2953-1828
dc.citation.epage104en_US
dc.citation.issueNumber1en_US
dc.citation.spage98en_US
dc.citation.volumeNumber57en_US
dc.contributor.authorKoç, H.
dc.contributor.authorPalaz, S.
dc.contributor.authorŞimşek, Ş.
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorÖzbay, Ekmel
dc.date.accessioned2021-02-27T22:05:32Z
dc.date.available2021-02-27T22:05:32Z
dc.date.issued2020-04
dc.departmentDepartment of Electrical and Electronics Engineeringen_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
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.en_US
dc.description.provenanceSubmitted by Evrim Ergin (eergin@bilkent.edu.tr) on 2021-02-27T22:05:32Z No. of bitstreams: 1 Elastic_and_optical_properties_of_sillenites_First_principle_calculations.pdf: 1008715 bytes, checksum: c9d8fab745bc800ec8ff82439eaa60f8 (MD5)en
dc.description.provenanceMade available in DSpace on 2021-02-27T22:05:32Z (GMT). No. of bitstreams: 1 Elastic_and_optical_properties_of_sillenites_First_principle_calculations.pdf: 1008715 bytes, checksum: c9d8fab745bc800ec8ff82439eaa60f8 (MD5) Previous issue date: 2020-04en
dc.identifier.doi10.1080/00150193.2020.1713354en_US
dc.identifier.issn0015-0193
dc.identifier.urihttp://hdl.handle.net/11693/75637
dc.language.isoEnglishen_US
dc.publisherTaylor & Francisen_US
dc.relation.isversionofhttps://doi.org/10.1080/00150193.2020.1713354en_US
dc.source.titleFerroelectricsen_US
dc.subjectAb initio calculationen_US
dc.subjectElectronic structureen_US
dc.subjectMechanical propertiesen_US
dc.subjectOptical propertiesen_US
dc.titleElastic and optical properties of sillenites: First principle calculationsen_US
dc.typeArticleen_US

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