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Structure Determination and Compositional Modification of Body-Centered Tetragonal PX-Phase Lead Titanate

Lookup NU author(s): Dr Alexandra Carvalho, Professor Patrick Briddon


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The fibrous PX-phase of lead titanate (PT), which can be synthesized by a hydrothermal method, has been studied to clarify its structural aspects on the atomic level. By combining synchrotron X-ray diffraction and electron microscope analysis with a first-principles calculation, a unique open-channel structure with a 5.529 angstrom diameter bore through the whole wire is determined. First-principle modeling reveals that the PX-phase structure has an indirect wide band gap and a higher formation enthalpy than the tetragonal perovskite phase. Both the frequency and symmetry of Raman-active lattice vibrational modes have been identified with polarized Raman spectra on individual monocrystalline PX-phase PT wires, showing a good match with the first-principles calculation. Furthermore, the doping of Zr in the PX-phase PT and the influence on the structure were investigated, showing a limit of 17% incorporation of Zr in the PX-phase PT.

Publication metadata

Author(s): Wang J, Schenk K, Carvalho A, Wylie-van Eerd B, Trodahl J, Sandu CS, Bonin M, Gregora I, He ZB, Yamada T, Funakubo H, Briddon PR, Setter N

Publication type: Article

Publication status: Published

Journal: Chemistry of Materials

Year: 2011

Volume: 23

Issue: 10

Pages: 2529-2535

Print publication date: 20/03/2011

ISSN (print): 0897-4756

ISSN (electronic): 1520-5002

Publisher: American Chemical Society


DOI: 10.1021/cm1030206


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Funder referenceFunder name
Swiss National Science Foundation
KAN301370701Academy of Sciences of the Czech Republic