Document Detail

A mechanism for the 150 µC cm(-2) polarization of BiFeO(3) films based on first-principles calculations and new structural data.
MedLine Citation:
PMID:  21697555     Owner:  NLM     Status:  In-Data-Review    
Following our experimental report of a giant ferroelectric polarization in the region of 150 µC cm(-2) in BiFeO(3) (BFO) films, we have performed first-principles calculations based on the local density approximation to density functional theory, aiming to clarify its mechanism. Upon optimization of lattice constants we have shown that the natural tetragonal structure of BFO has a giant tetragonality ratio of 1.26 and large ionic off-centring. Experimentally this structure has been detected in BFO films deposited on La-doped SrTiO(3) substrates. The spontaneous polarization calculated ab initio for this structure is 143.5 µC cm(-2), in agreement with the remanent polarization of hysteresis loops measured at 90 K. These results suggest that the giant polarization of our BFO films may occur upon stabilization of the optimal tetragonal phase with giant tetragonality. Future experimental effort aiming to routinely obtain such values of spontaneous polarization should concentrate on how to isolate this phase without compromising the insulating and switching properties of BFO.
Dan Ricinschi; Kwi-Young Yun; Masanori Okuyama
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Publication Detail:
Type:  Journal Article     Date:  2006-01-27
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  18     ISSN:  0953-8984     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2006 Feb 
Date Detail:
Created Date:  2011-06-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  L97-L105     Citation Subset:  -    
Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama-cho, Toyonaka, 560-8531 Osaka, Japan.
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