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Nuclear and charge density distributions in ferroelectric PbTiO3: maximum entropy method analysis of neutron and X-ray diffraction data

Published online by Cambridge University Press:  10 September 2013

Jinlong Zhu
Affiliation:
LANSCE and EES Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190, China
Wei Han
Affiliation:
National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190, China
Jianzhong Zhang
Affiliation:
LANSCE and EES Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
Hongwu Xu
Affiliation:
LANSCE and EES Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
Sven C. Vogel
Affiliation:
LANSCE and EES Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
Changqing Jin
Affiliation:
National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190, China
Fujio Izumi
Affiliation:
National Institute for Materials Science, 1-1Namiki, Tsukuba, Ibaraki 305-0044, Japan
Koichi Momma
Affiliation:
National Institute for Materials Science, 1-1Namiki, Tsukuba, Ibaraki 305-0044, Japan
Yukihiko Kawamura
Affiliation:
National Institute for Materials Science, 1-1Namiki, Tsukuba, Ibaraki 305-0044, Japan
Yusheng Zhao
Affiliation:
LANSCE and EES Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190, China HiPSEC, Department of Physics and Astronomy, University of Nevada, Las Vegas, Nevada 89154
Corresponding

Abstract

We conducted in-situ high-temperature neutron and X-ray diffraction studies on tetragonal PbTiO3. Using a combination of Rietveld analysis and Maximum Entropy Method, the nuclear and charge density distributions were determined as a function of temperature up to 460 °C. The ionic states obtained from charge density distributions reveal that the covalency of Pb–O2 bonds gradually weakens with increasing temperature. The spontaneous polarizations calculated from the contributions of ionic state, ionic displacement, and nuclear polarization, are in good agreement with the experimental measurements. This method provides an effective approach to determine spontaneous polarizations in multiferroics with high-current leakage and low resistance.

Type
Technical Articles
Copyright
Copyright © International Centre for Diffraction Data 2013 

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References

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Nuclear and charge density distributions in ferroelectric PbTiO3: maximum entropy method analysis of neutron and X-ray diffraction data
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