The nature of iron-oxygen vacancy defect centers in PbTiO3

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dc.creatorMestric, H.
dc.creatorEichel, R. -A.
dc.creatorKloss, T.
dc.creatorDinse, K. -P.
dc.creatorLaubach, So.
dc.creatorLaubach, St.
dc.creatorSchmidt, P. C.
dc.creatorSchoenau, K. A.
dc.creatorKnapp, M.
dc.creatorEhrenberg, H.
dc.date2005-04-27
dc.date.accessioned2026-07-07T03:04:57Z
dc.date.available2026-07-07T03:04:57Z
dc.descriptionThe iron(III) center in ferroelectric PbTiO3 together with an oxygen vacancy forms a charged defect associate, oriented along the crystallographic c-axis. Its microscopic structure has been analyzed in detail comparing results from a semi-empirical Newman superposition model analysis based on finestructure data and from calculations using density functional theory. Both methods give evidence for a substitution of Fe3+ for Ti4+ as an acceptor center. The position of the iron ion in the ferroelectric phase is found to be similar to the B-site in the paraelectric phase. Partial charge compensation is locally provided by a directly coordinated oxygen vacancy. Using high-resolution synchrotron powder diffraction, it was verified that lead titanate remains tetragonal down to 12 K, exhibiting a c/a-ratio of 1.0721.
dc.description11 pages, 5 figures, accepted in Phys. Rev. B
dc.identifierhttps://arxiv.org/abs/cond-mat/0504728
dc.identifierhttp://arxiv.org/abs/cond-mat/0504728
dc.identifierPhys. Rev. B 71, 134109 (2005)
dc.identifierdoi:10.1103/PhysRevB.71.134109
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/26284
dc.subjectMaterials Science
dc.titleThe nature of iron-oxygen vacancy defect centers in PbTiO3
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