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

作者：Wang Jin^*; Schenk Kurt; Carvalho Alexandra; Wylie van Eerd Ben; Trodahl Joe; Sandu Cosmin S; Bonin Michel; Gregora Ivan; He Zhanbing; Yamada Tomoaki; Funakubo Hiroshi; Briddon Patrick R; Setter Nava

来源：Chemistry of Materials, 2011, 23(10): 2529-2535.

DOI：10.1021/cm1030206

• lead titanate
• fibrous PX phase
• structure determination
• open channels
• synchrotron X-ray
• first-principles calculation
• lattice vibration modes
• Raman scattering
• Zr doping

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.

• 出版日期2011-5-24