A different method is proposed to evaluate the electrostatic potential and electric field from x-ray diffraction data by using maximum entropy method. The efficiency of the method is revealed in the application to a ferroelectric material PbTiO3. Visualized electrostatic potential and electric field on the charge density distribution give a direct evidence for the dipolar polarization of the Pb ion. They show close agreement with results by ab initio calculations.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2006|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics