Structural, Electronic, and Mechanical Properties of A3Mn2O7 (A=Sr, Ca): Ab Initio Calculation

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dc.contributor.authorSimsek, Sevket
dc.contributor.authorKoc, Husnu
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:24:07Z
dc.date.available2024-12-24T19:24:07Z
dc.date.issued2019
dc.departmentSiirt Üniversitesi
dc.descriptionJoint International 14th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity (RCBJSF) -- MAY 14-18, 2018 -- St Petersburg, RUSSIA
dc.description.abstractIn the present study, the structural, electronic, optical, and mechanical properties of the Ruddlesden-Popper type oxide compounds are investigated by means of density functional theory. In our calculation, spin polarized electron band structures and density of the state were identified by adding to the spin contribution of the Mn-atom. For A(3)Mn(2)O(7) compounds, the real and imaginary parts of the dielectric function and other optical properties, such as energy loss function, effective number of valence electrons, and effective optical dielectric constant, were calculated accordingly. In addition, the bulk modules, shear modules, Young's modulus and Poisson ratios, anisotropy factors, sound velocities, and Debye temperatures for these compounds were calculated too.
dc.description.sponsorshipIoffe Inst,Peter Great St Petersburg Polytechn Univ
dc.description.sponsorshipHakkari University Scientific Research Projects Coordination Unit [MF18BAP7]; Turkish 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 as well as by the Hakkari University Scientific Research Projects Coordination Unit (Project Number: MF18BAP7). One of the authors (Ekmel Ozbay) acknowledges partial support from the Turkish Academy of Sciences.
dc.identifier.doi10.1080/00150193.2019.1569996
dc.identifier.endpage144
dc.identifier.issn0015-0193
dc.identifier.issn1563-5112
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85065888025
dc.identifier.scopusqualityQ4
dc.identifier.startpage135
dc.identifier.urihttps://doi.org/10.1080/00150193.2019.1569996
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5833
dc.identifier.volume538
dc.identifier.wosWOS:000471800900020
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.subjectRuddlesden-popper
dc.subjectelectronic structure
dc.subjectelastic constants
dc.subjectfirst principles calculation
dc.titleStructural, Electronic, and Mechanical Properties of A3Mn2O7 (A=Sr, Ca): Ab Initio Calculation
dc.typeConference Object

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