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Dipole Moment of a Pb-O Vacancy Pair in PbTiO3



Eric J. Cockayne, Benjamin P. Burton


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.
Physical Review B (Condensed Matter and Materials Physics)
No. 14


defect dipole moment, defect energetics, divacancies, ferroelectrics, lead titanate, lead vancancies, oxygen vacancies, relaxor ferroelectrics


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], (Accessed May 23, 2024)


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Created April 1, 2004, Updated February 19, 2017