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ID 18828
file
creator
Tanaka, Hiroshi
Takata, Masaki
abstract
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 title
Physical Review B - Condensed Matter and Materials Physics
volume
Volume 74
issue
Issue 17
start page
172105-1
end page
172105-4
date of issued
2006-11-16
publisher
American Physical Society
issn
1098-0121
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
publisher
rights
Copyright (c) 2006 The American Physical Society.
relation url
department
Graduate School of Science