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