Document Detail

Revisiting Properties of Ferroelectric and Multiferroic Thin Films under Tensile Strain from First Principles.
MedLine Citation:
PMID:  23006208     Owner:  NLM     Status:  In-Data-Review    
First-principles calculations are performed to revisit properties of (001) epitaxial BiFeO_{3} (BFO) and PbTiO_{3} thin films under tensile strain. While these two films possess different ground states when experiencing no misfit strain, they both exhibit the same, previously unknown phase for tensile strains above ≃5% at T=0  K. This novel state is of orthorhombic Pmc2_{1} symmetry and is macroscopically characterized by a large in-plane polarization coexisting with oxygen octahedra tilting in-phase about the out-of-plane direction. On a microscopic point of view, this Pmc2_{1} state exhibits short atomic bonds and zigzag cation displacement patterns, unlike conventional ferroelectric phases and typical domains. Such unusual inhomogeneous patterns originate from the coexistence of polar and antiferroelectric distortions having the same magnitude and lead BFO films to be the first known material for which orbital ordering coexists with a large polarization. Furthermore, this Pmc2_{1} state is also found in other perovskite films under tensile strain, which emphasizes its generality.
Yurong Yang; Wei Ren; Massimiliano Stengel; X H Yan; L Bellaiche
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Publication Detail:
Type:  Journal Article     Date:  2012-08-02
Journal Detail:
Title:  Physical review letters     Volume:  109     ISSN:  1079-7114     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2012 Aug 
Date Detail:
Created Date:  2012-09-25     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  057602     Citation Subset:  IM    
Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701, USA and Physics Department, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China.
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