eprintid: 1361444 rev_number: 44 eprint_status: archive userid: 608 dir: disk0/01/36/14/44 datestamp: 2012-09-13 20:37:35 lastmod: 2021-10-04 02:01:18 status_changed: 2012-09-13 20:37:35 type: article metadata_visibility: show item_issues_count: 0 creators_name: Kimmel, AV creators_name: Weaver, PM creators_name: Cain, MG creators_name: Sushko, PV title: Defect-mediated lattice relaxation and domain stability in ferroelectric oxides. ispublished: pub divisions: UCL divisions: B04 divisions: C06 note: © 2012 American Physical Society 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. date: 2012-09-10 official_url: http://dx.doi.org/10.1103/PhysRevLett.109.117601 oa_status: green language: eng primo: open primo_central: open_green article_type_text: Journal Article verified: verified_manual elements_source: PubMed elements_id: 438367 doi: 10.1103/PhysRevLett.109.117601 lyricists_name: Kimmel, Anna lyricists_name: Sushko, Peter lyricists_id: AKIMM05 lyricists_id: PVSOU85 full_text_status: public publication: Phys Rev Lett volume: 109 number: 11 article_number: 117601 event_location: United States issn: 0031-9007 citation: 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 <https://doi.org/10.1103/PhysRevLett.109.117601>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1361444/1/1361444.pdf