Kimmel, AV;
Weaver, PM;
Cain, MG;
Sushko, PV;
(2012)
Defect-mediated lattice relaxation and domain stability in ferroelectric oxides.
Phys Rev Lett
, 109
(11)
, Article 117601. 10.1103/PhysRevLett.109.117601.
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Abstract
The effects of the lattice strain induced by neutral oxygen vacancies in ferroelectric tetragonal BaTiO(3) and KNbO(3) are investigated using ab initio simulations. We propose that an oxygen vacancy can transform from its metastable equatorial configuration to the stable axial configuration via either diffusion or rotation of the polar axis near the vacancy site by 90°. The latter mechanism, predicted to dominate in materials with slow oxygen vacancy diffusion and low formation energy of 90° domain walls, can stimulate the formation of domains with their polar axes pinned by the vacancies.
| Type: | Article |
|---|---|
| Title: | Defect-mediated lattice relaxation and domain stability in ferroelectric oxides. |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.109.117601 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.109.117601 |
| Language: | English |
| Additional information: | © 2012 American Physical Society |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1361444 |
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