PbTiO3: Dipole moment of a Pb-O vacancy pair

Burton, Benjamin P.

dc.contributor	Materials Science and Engineering Laboratory, Ceramics Division National Institute of Standards and Technology, Gaithersburg, MD USA	en_US
dc.contributor.author	Burton, Benjamin P.
dc.contributor.other	benjamin.burton@nist.gov	en_US
dc.date.accessioned	2013-04-08T19:45:33Z
dc.date.accessioned	2014-08-05T19:25:06Z
dc.date.available	2013-04-08T19:45:33Z
dc.date.available	2014-08-05T19:25:06Z
dc.date.issued	2013-04-08
dc.identifier.citation	Phys. Rev. B 69, 144116 (2004)	en_US
dc.identifier.uri	http://hdl.handle.net/11115/111
dc.description.abstract	The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(VPb-VO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. The dipole moment per divacancy, μ⃗(VPb-VO)nn, is about 2.28ernn, where rnn is the vector from the VPb site to the VO site. This value is slightly larger than the value of 2ernn 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 electric fields in Pb-containing perovskites.	en_US
dc.relation.haspart	Burton, B. P., Chakaa, A. and Singhb, D. J. (2005) Chemical, magnetic and charge ordering in the system hematite–ilmenite, Fe2O3–FeTiO3 Phase Transitions 78,; http://dx.doi.org/10.1080/01411590412331316555	en_US
dc.relation.uri	http://dx.doi.org/10.1103/PhysRevB.69.144116	en_US
dc.rights	Attribution-NonCommercial-ShareAlike 3.0 United States	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/us/	*
dc.subject	PbTiO3	en_US
dc.title	PbTiO3: Dipole moment of a Pb-O vacancy pair	en_US
dc.type	Dataset	en_US