Double perovskite structure induced by Co addition to PbTiO3: Insights from DFT and experimental solid-state NMR spectroscopy

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buir.contributor.authorGülseren, Oğuz
dc.citation.epage27139en_US
dc.citation.issueNumber44en_US
dc.citation.spage27132en_US
dc.citation.volumeNumber123en_US
dc.contributor.authorMete, E.en_US
dc.contributor.authorOdabaşı, S.en_US
dc.contributor.authorMao, H.en_US
dc.contributor.authorChung, T.en_US
dc.contributor.authorEllialtıoğlu, Ş.en_US
dc.contributor.authorReimer, J. A.en_US
dc.contributor.authorGülseren, Oğuzen_US
dc.contributor.authorÜner, D.en_US
dc.date.accessioned2020-02-17T06:11:16Z
dc.date.available2020-02-17T06:11:16Z
dc.date.issued2019
dc.departmentDepartment of Physicsen_US
dc.description.abstractThe effects of Co addition on the chemical and electronic structure of PbTiO3 were explored both by theory and through experiment. Cobalt was incorporated into PbTiO3 during the sol–gel process with the X-ray diffraction (XRD) data of the resulting compounds confirming a perovskite structure for the pure samples. The XRD lines broadened and showed emerging cubic structure features as the Co incorporation increased. The changes in the XRD pattern were interpreted as double perovskite structure formation. 207Pb NMR measurements revealed a growing isotropic component in the presence of Co. Consistent with the experiments, density functional theory (DFT)-calculated chemical-shift values corroborate isotropic coordination of Pb, suggesting the formation of cubic Pb2CoTiO6 domains in the prepared samples. Hybrid functional first-principles calculations indicate formation of Pb2CoTiO6 with cubic structure and confirm that Co addition can decrease oxygen binding energy significantly. Experimental UV–vis spectroscopy results indicate that upon addition of Co, the band gap is shifted toward visible wavelengths as confirmed by energy band and absorption spectrum calculations. The oxygen binding energies were determined by temperature-programmed reduction (TPR) measurements. Upon addition of Co, TPR lines shifted to lower temperatures and new features appeared in the TPR patterns. This shift was interpreted as weakening of the oxygen–cobalt bond strength. The change in the electronic structure by the alterations of oxygen vacancy formation energy and bond lengths upon Co insertion is determined by DFT calculations.en_US
dc.description.provenanceSubmitted by Zeynep Aykut (zeynepay@bilkent.edu.tr) on 2020-02-17T06:11:16Z No. of bitstreams: 1 Double_perovskite_structure_induced_by_co_addition_to_PbTiO3_insights_from_DFT_and_experimental_solid_state_NMR_spectroscopy.pdf: 2640207 bytes, checksum: 127408dab5efa5272c753fab89f6ac85 (MD5)en
dc.description.provenanceMade available in DSpace on 2020-02-17T06:11:16Z (GMT). No. of bitstreams: 1 Double_perovskite_structure_induced_by_co_addition_to_PbTiO3_insights_from_DFT_and_experimental_solid_state_NMR_spectroscopy.pdf: 2640207 bytes, checksum: 127408dab5efa5272c753fab89f6ac85 (MD5) Previous issue date: 2019en
dc.identifier.doi10.1021/acs.jpcc.9b06396en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/53375
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttps://dx.doi.org/10.1021/acs.jpcc.9b06396en_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.subjectElectronic structureen_US
dc.subjectChemical structureen_US
dc.subjectOxygenen_US
dc.subjectNuclear magnetic resonance spectroscopyen_US
dc.subjectPerovskitesen_US
dc.titleDouble perovskite structure induced by Co addition to PbTiO3: Insights from DFT and experimental solid-state NMR spectroscopyen_US
dc.typeArticleen_US

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