First-principles electronic structure and lattice dynamics of the giant dielectric compound Na0.5Bi0.5Cu3Ti4O12

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dc.contributor.authorParlak, Cihan
dc.contributor.authorEryiğit, Resul
dc.date.accessioned2021-06-23T19:25:52Z
dc.date.available2021-06-23T19:25:52Z
dc.date.issued2008
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractWe report the results of an ab initio study of electronic, dielectric, and lattice dynamical properties of high dielectric constant perovskite-derived oxide Na1/2Bi1/2Cu3Ti4O12. The calculations have been carried out within the local spin density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. The ground state is found to be an antiferromagnetic direct band gap semiconductor. Lattice dynamical properties, such as Born effective charge tensors, dielectric permittivity tensors, and phonon frequencies at the Brillouin zone center were calculated using density functional perturbation theory and found to be similar to the more studied CaCu3Ti4O12 and CdCu3Ti4O12 compounds. The calculated electronic (epsilon(infinity) approximate to 11.5) and static (epsilon(0) approximate to 150) dielectric constants indicate that the observed high dielectric constant is extrinsic in origin. The main contribution to the static dielectric constant is found to be due to a low frequency (50 cm(-1)) infrared-active mode which has a large mode effective charge.en_US
dc.identifier.doi10.1088/0953-8984/20/17/175220
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.issue17en_US
dc.identifier.scopus2-s2.0-42549128722en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/0953-8984/20/17/175220
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6291
dc.identifier.volume20en_US
dc.identifier.wosWOS:000254786600022en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorParlak, Cihan
dc.institutionauthorEryiğit, Resul
dc.language.isoenen_US
dc.publisherIOP Publishing Ltden_US
dc.relation.ispartofJournal Of Physics-Condensed Matteren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectThe Giant Dielectric Compounden_US
dc.titleFirst-principles electronic structure and lattice dynamics of the giant dielectric compound Na0.5Bi0.5Cu3Ti4O12en_US
dc.typeArticleen_US

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