Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3
Loading...
Access rights
© 2008 American Physical Society (APS). This is the accepted version of the following article: Oja, Riku & Johnston, Karen & Frantti, Johannes & Nieminen, Risto M. 2008. Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3. Physical Review B. Volume 78, Issue 9. 094102/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.78.094102, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.094102.
Final published version
URL
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Major/Subject
Mcode
Degree programme
Language
en
Pages
094102/1-6
Series
Physical Review B, Volume 78, Issue 9
Abstract
The phase transition behavior of PbTiO3 and BaTiO3 under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of −0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO3 undergoes phase transitions from a single Cm phase, through R3m and then to R3¯m. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R3¯m phase.Description
Other note
Citation
Oja, Riku & Johnston, Karen & Frantti, Johannes & Nieminen, Risto M. 2008. Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3. Physical Review B. Volume 78, Issue 9. 094102/1-6. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.78.094102.