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.
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
Print publication date: 20/03/2011
ISSN (print): 0897-4756
ISSN (electronic): 1520-5002
Publisher: American Chemical Society
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