DOI: 10.1063/1.125164. <i>Ab initio</i> study of 180° domain wall energy and structure in PbTiO3

Ab initio study of 180° domain wall energy and structure in PbTiO3

10.1063/1.125164

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

We have calculated the electronic and atomic structures for 180° domain walls in PbTiO3 using a first-principles total energy method. Domain walls are found to be Pb centered and extremely narrow with a width of only about two lattice constants. The energy density of a domain wall is calculated to be 0.1–0.2 J/m2.

Bibliography

PÃ¶ykkÃ¶, S., & Chadi, D. J. (1999). Ab initio study of 180Â° domain wall energy and structure in PbTiO3. Applied Physics Letters, 75(18), 2830â2832.

Authors 2

S. Pöykkö (first)
D. J. Chadi (additional)

References 25 Referenced 65

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:36 a.m.)
Deposited	1 year, 6 months ago (Feb. 3, 2024, 12:08 p.m.)
Indexed	1 month ago (July 28, 2025, 5:21 p.m.)
Issued	25 years, 10 months ago (Nov. 1, 1999)
Published	25 years, 10 months ago (Nov. 1, 1999)
Published Print	25 years, 10 months ago (Nov. 1, 1999)

Funders 0

None

BibTeX

@article{P_ykk__1999, title={Ab initio study of 180° domain wall energy and structure in PbTiO3}, volume={75}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.125164}, DOI={10.1063/1.125164}, number={18}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Pöykkö, S. and Chadi, D. J.}, year={1999}, month=nov, pages={2830–2832} }

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