Cockayne, E.
and Burton, B.
(2004),
Dipole Moment of a Pb-O Vacancy Pair in PbTiO<sub>3</sub>, Physical Review B (Condensed Matter and Materials Physics), [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=850779
(Accessed October 11, 2025)
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Dipole Moment of a Pb-O Vacancy Pair in PbTiO3
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Author(s)
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Abstract
The polarization of a nearest-neighbor (nn) Pb-O vacancy pair in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density functional theory ultrasoft pseudopotential formalism. The dipole moment per divacancy is about 2.228 e rnn, where rnn is the vector from the VPb site to the VO site. The value is slightly larger than the value of 2 e rnn for a purely ionic model of PbTiO3. The dipole moment is about twice as large as typical polarizations per cell in Pb-based ferroelectrics, which indicates that VPb compensated by Vo can be an important source of local polarization and electri fields in Pb-containing pervoskites.Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
69
Issue
No. 14
Pub Type
Journals
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Keywords
defect dipole moment, defect energetics, divacancies, ferroelectrics, lead titanate, lead vancancies, oxygen vacancies, relaxor ferroelectrics
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Created April 1, 2004, Updated February 19, 2017