Electronic, mechanical, and optical properties of Ruddlesden-Popper perovskite sulfides: First principle calculation

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dc.authoridUgur, Gokay/0000-0003-4764-4113
dc.contributor.authorKoc, Husnu
dc.contributor.authorPalaz, Selami
dc.contributor.authorUgur, Gokay
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:23:54Z
dc.date.available2024-12-24T19:23:54Z
dc.date.issued2018
dc.departmentSiirt Üniversitesi
dc.description14th International Meeting on Ferroelectricity (IMF) -- SEP 04-08, 2017 -- San Antonio, TX
dc.description.abstractIn the present paper we have investigated the electronic structure of some orthorhombic A(3)X(2)S(7) (X = Ti, Zr, and Hf) compounds based on the density functional theory. Then we extend the RuddlesdenPopper (RP) A(3)X(2)S(7) sulfides and examine how ferroelectricity is induced by coupled octahedral rotation modes. The mechanical and optical properties 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 A(3)X(2)S(7) can be understood from the nature of their electronic structures. The obtained electronic band structure for Ba3Hf2S7 and Ba3Hf2S7 compounds are semiconductor in nature, and the Ba3Hf2S7 compound is also semi-metal. Similar to ferroelectric oxides, there is a pronounced hybridization of electronic states between X-site cations and anions in A(3)X(2)S(7). Based on the obtained electronic structures, we further calculate the frequency-dependent dielectric function and other optical functions in different phases.
dc.description.sponsorshipInt Union Pure & Appl Phys,Univ Texas San Antonio,Natl Sci Fdn,Taylor & Francis Publishers,Alfred Univ,Los Alamos Natl Lab
dc.description.sponsorshipTurkish Academy of Sciences; project DPT-HAMIT; project NATO-SET-193
dc.description.sponsorshipThis work is supported by the projects DPT-HAMIT and NATO-SET-193, and one of the authors (Ekmel Ozbay) also acknowledges partial support from the Turkish Academy of Sciences.
dc.identifier.doi10.1080/00150193.2018.1474659
dc.identifier.endpage151
dc.identifier.issn0015-0193
dc.identifier.issn1563-5112
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85062767638
dc.identifier.scopusqualityQ4
dc.identifier.startpage142
dc.identifier.urihttps://doi.org/10.1080/00150193.2018.1474659
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5730
dc.identifier.volume535
dc.identifier.wosWOS:000461979700018
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofFerroelectrics
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - 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.titleElectronic, mechanical, and optical properties of Ruddlesden-Popper perovskite sulfides: First principle calculation
dc.typeConference Object

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