TY - JOUR
T1 - Electrostatic potential of ferroelectric PbTiO3
T2 - Visualized electron polarization of Pb ion
AU - Tanaka, Hiroshi
AU - Kuroiwa, Yoshihiro
AU - Takata, Masaki
PY - 2006
Y1 - 2006
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.74.172105
DO - 10.1103/PhysRevB.74.172105
M3 - Article
AN - SCOPUS:33751098275
VL - 74
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 17
M1 - 172105
ER -