Structural Instability of Epitaxial (001) BiFeO3 Thin Films under Tensile Strain

We explore BiFeO 3 under tensile strain using first-principles calculations. We find that the actual structures are more complex than what had been previously thought and that there is a strong shear deformation type structural instability which modifies the properties. Specifically, we find that no...

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Bibliographic Details
Published in:Scientific reports 2014-04, Vol.4 (1), p.4631-4631, Article 4631
Main Authors: Fan, Zhen, Wang, John, Sullivan, Michael B., Huan, Alfred, Singh, David J., Ong, Khuong P.
Format: Article
Language:English
Subjects:
639/301/1034/1038
639/301/119/2795
639/301/119/996
Deformation
Humanities and Social Sciences
multidisciplinary
Phase transitions
Polarization
Science
Shear strength
Thin films
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Summary:We explore BiFeO 3 under tensile strain using first-principles calculations. We find that the actual structures are more complex than what had been previously thought and that there is a strong shear deformation type structural instability which modifies the properties. Specifically, we find that normal tensile strain leads to structural instabilities with a large induced shear deformation in (001) BiFeO 3 thin films. These induced shear deformations in (001) BiFeO 3 thin films under tension stabilize the (001) BiFeO 3 thin films and lead to C c and I ma2 phases that are more stable than the P mc2 1 phase at high tensile strain. The induced shear deformation shifts the C c to I ma2 phase transition towards lower tensile strain region (~1% less), prevents monoclinic tilt and oxygen octahedral tilts and increases the ferroelectric polarization. The induced shear deformation also strongly affects the electronic structure. The results are discussed in relation to growth of BiFeO 3 thin films on cubic and tetragonal substrates involving high levels of tensile strain.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep04631