Strain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation

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dc.contributor.authorBozdag, Nedim
dc.contributor.authorKoc, Husnu
dc.contributor.authorSimsek, Sevket
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.issued2019
dc.departmentSiirt Üniversitesi
dc.description14th European Conference on the Applications of Polar Dielectrics (ECAPD) -- JUN 25-28, 2018 -- Moscow, RUSSIA
dc.description.abstractIn the present work, the structural, mechanical, electronic and optical properties of the Ruddlesden-Popper(RP) Ba3X2S7 (X = Zr, Hf, Ti) sulfides compounds have been investigated by means of first principles calculations. The generalized gradiend approximation has been used for modeling exchange-correlation effects. It has been observed that the calculated lattice parameters are in good agreement with the experimental values. Bulk modulus, shear modulus, Young's modulus Poisson's ratio, and Poisson's ratio from the calculated elastic constants for Ba3Zr2S7, Ba3Hf2S7, and Ba3Ti2S7 compounds, respectively have been obtained. The obtained electronic band structure for Ba3Zr2S7 and Ba3Hf2S7 compounds are semiconductor in nature, and the Ba3Ti2S7 compound also is metallic. Based on the obtained electronic structures, we further calculated the frequency-dependent dielectric function and other optical functions along the x- and z- axes.
dc.description.sponsorshipDPT-HAMIT [2018-S_I_UFEB-006]; Turkish Academy of Sciences; [NATO-SET-193]
dc.description.sponsorshipThis work is supported by the projects 2018-S_I_UFEB-006, 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.doi10.1080/00150193.2019.1598177
dc.identifier.endpage10
dc.identifier.issn0015-0193
dc.identifier.issn1563-5112
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85071023693
dc.identifier.scopusqualityQ4
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.1080/00150193.2019.1598177
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5728
dc.identifier.volume544
dc.identifier.wosWOS:000481784800002
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 calculations
dc.subjectmechanical properties
dc.subjectelectronic properties
dc.subjectoptical properties
dc.titleStrain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation
dc.typeConference Object

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