Ab initio study of dipolar defects and 180 degrees domain walls in PbTiO3

Citation
S. Poykko et Dj. Chadi, Ab initio study of dipolar defects and 180 degrees domain walls in PbTiO3, J PHYS CH S, 61(2), 2000, pp. 291-294
Citations number
26
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN journal
00223697 → ACNP
Volume
61
Issue
2
Year of publication
2000
Pages
291 - 294
Database
ISI
SICI code
0022-3697(200002)61:2<291:AISODD>2.0.ZU;2-T
Abstract
We have calculated the electronic and ionic structures for oxygen-vacancy-i mpurity-metal complexes and 180 degrees domain walls in PbTiO3 using a firs t-principles total energy method. The binding energy of an oxygen vacancy t o a Pt impurity in PbTiO3 is calculated to be similar to 3.0 eV. The comple x is strongly polar, stabilized by electron capture, and pins the polarizat ion of the surrounding lattice. Domain walls are found to be Pb-centered an d extremely narrow with a width of only about two lattice constants. The en ergy density of a domain wall is calculated to be similar to 150 erg/cm(2.) (C) 1999 Elsevier Science Ltd. All rights reserved.