Structural, electronic, and mechanical properties of A3Mn2O7 (A = Sr, Ca): ab initio calculation

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buir.contributor.authorMamedov, Amirullah M.
buir.contributor.authorÖzbay, Ekmel
buir.contributor.orcidÖzbay, Ekmel|0000-0003-2953-1828
dc.citation.epage145en_US
dc.citation.issueNumber1en_US
dc.citation.spage135en_US
dc.citation.volumeNumber538en_US
dc.contributor.authorŞimsek, Ş.en_US
dc.contributor.authorKoç, H.en_US
dc.contributor.authorMamedov, Amirullah M.en_US
dc.contributor.authorÖzbay, Ekmelen_US
dc.date.accessioned2020-02-20T11:45:48Z
dc.date.available2020-02-20T11:45:48Z
dc.date.issued2019
dc.departmentNanotechnology Research Center (NANOTAM)en_US
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 A3Mn2O7 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.en_US
dc.identifier.doi10.1080/00150193.2019.1569996en_US
dc.identifier.eissn1563-5112
dc.identifier.issn0015-0193
dc.identifier.urihttp://hdl.handle.net/11693/53453
dc.language.isoEnglishen_US
dc.publisherTaylor & Francisen_US
dc.relation.isversionofhttps://dx.doi.org/10.1080/00150193.2019.1569996en_US
dc.source.titleFerroelectricsen_US
dc.subjectRuddlesden-popperen_US
dc.subjectElectronic structureen_US
dc.subjectElastic constantsen_US
dc.subjectFirst principles calculationen_US
dc.titleStructural, electronic, and mechanical properties of A3Mn2O7 (A = Sr, Ca): ab initio calculationen_US
dc.typeArticleen_US
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Nanotechnology Research Center (NANOTAM)
Department of Electrical and Electronics Engineering
Department of Physics
Institute of Materials Science and Nanotechnology (UNAM)